GENERAL INFO

Title: /92 92_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476015
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BNO2
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: -506.476721822 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2086 3.7415 -2.1976 7.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7676 -66.6735 -70.4371 -2.1061 2.0469 2.7549

JOB |

Energies

Energy Value Units
SCF Done: -506.476721822 Eh
Zero-point correction 0.244589 Eh
Thermal correction to Energy 0.258160 Eh
Thermal correction to Enthalpy 0.259104 Eh
Thermal correction to Gibbs Free Energy 0.203668 Eh
Sum of electronic and zero-point Energies -506.232133 Eh
Sum of electronic and thermal Energies -506.218562 Eh
Sum of electronic and thermal Enthalpies -506.217618 Eh
Sum of electronic and thermal Free Energies -506.273054 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2086 3.7415 -2.1976 7.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7676 -66.6735 -70.4371 -2.1061 2.0469 2.7549

JOB |

Energies

Energy Value Units
SCF Done: -507.041910778 Eh

Energy Value Units
HF -507.0419108 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3388 3.5452 -2.2057 7.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7235 -67.0457 -71.1163 -2.1507 2.2031 2.7233

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