GENERAL INFO

Title: /35 35_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474669
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H19BNO3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1039.60313602 Eh

Spin

S^2

S**2 before annihilation = 0.7846

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3141 -2.5455 -2.1220 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3546 -153.5743 -133.2073 -4.1034 -0.5641 -4.8480

JOB |

Energies

Energy Value Units
SCF Done: -1039.60313602 Eh
Zero-point correction 0.342659 Eh
Thermal correction to Energy 0.365370 Eh
Thermal correction to Enthalpy 0.366315 Eh
Thermal correction to Gibbs Free Energy 0.286541 Eh
Sum of electronic and zero-point Energies -1039.260477 Eh
Sum of electronic and thermal Energies -1039.237766 Eh
Sum of electronic and thermal Enthalpies -1039.236821 Eh
Sum of electronic and thermal Free Energies -1039.316595 Eh

Spin

S^2

S**2 before annihilation = 0.7846

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3141 -2.5455 -2.1220 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3546 -153.5743 -133.2073 -4.1034 -0.5641 -4.8480

JOB |

Energies

Energy Value Units
SCF Done: -1040.73087553 Eh

Energy Value Units
HF -1040.7308755 Eh

Spin

S^2

S**2 before annihilation = 0.7840

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1602 -2.6773 -2.1667 4.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0635 -155.1220 -133.4736 -4.3159 -0.5110 -4.8910

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