GENERAL INFO

Title: 000010327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 1
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: -384.346322361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0019 0.0000 0.2526 2.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6177 -43.7175 -55.3836 0.0003 0.7485 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -384.346323082 Eh
Zero-point correction 0.136748 Eh
Thermal correction to Energy 0.143857 Eh
Thermal correction to Enthalpy 0.144801 Eh
Thermal correction to Gibbs Free Energy 0.104635 Eh
Sum of electronic and zero-point Energies -384.209575 Eh
Sum of electronic and thermal Energies -384.202466 Eh
Sum of electronic and thermal Enthalpies -384.201522 Eh
Sum of electronic and thermal Free Energies -384.241689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9993 0.0000 0.2722 2.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3247 -43.7175 -55.4069 0.0000 -0.7725 0.0000

Report data Creative Commons License
This HTML file Creative Commons License