GENERAL INFO

Title: 000292845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -461.914147664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7346 4.7245 -0.0001 6.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2370 -64.3506 -58.8848 -6.8689 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -461.914123750 Eh
Zero-point correction 0.181289 Eh
Thermal correction to Energy 0.192678 Eh
Thermal correction to Enthalpy 0.193622 Eh
Thermal correction to Gibbs Free Energy 0.144811 Eh
Sum of electronic and zero-point Energies -461.732835 Eh
Sum of electronic and thermal Energies -461.721446 Eh
Sum of electronic and thermal Enthalpies -461.720502 Eh
Sum of electronic and thermal Free Energies -461.769313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4665 4.9243 -0.0001 6.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8731 -65.4945 -58.8848 -7.0672 0.0003 0.0002

Report data Creative Commons License
This HTML file Creative Commons License