GENERAL INFO

Title: /90 90_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475973
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BNO
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: -547.887605006 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8321 0.1791 1.8532 2.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6458 -80.4381 -84.1685 2.6687 -7.1610 -1.1059

JOB |

Energies

Energy Value Units
SCF Done: -547.887605006 Eh
Zero-point correction 0.305922 Eh
Thermal correction to Energy 0.321455 Eh
Thermal correction to Enthalpy 0.322399 Eh
Thermal correction to Gibbs Free Energy 0.261370 Eh
Sum of electronic and zero-point Energies -547.581683 Eh
Sum of electronic and thermal Energies -547.566150 Eh
Sum of electronic and thermal Enthalpies -547.565206 Eh
Sum of electronic and thermal Free Energies -547.626235 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8321 0.1791 1.8532 2.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6458 -80.4381 -84.1685 2.6687 -7.1610 -1.1059

JOB |

Energies

Energy Value Units
SCF Done: -548.483713308 Eh

Energy Value Units
HF -548.4837133 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8646 0.1864 1.8155 2.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6620 -81.1534 -84.4734 2.6246 -6.6013 -1.0603

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