GENERAL INFO

Title: 000077863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
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: -537.982271883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3018 -0.2413 0.0022 1.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9274 -80.3126 -70.4477 12.6744 2.9845 1.8624

JOB |

Energies

Energy Value Units
SCF Done: -537.982220814 Eh
Zero-point correction 0.194101 Eh
Thermal correction to Energy 0.206285 Eh
Thermal correction to Enthalpy 0.207229 Eh
Thermal correction to Gibbs Free Energy 0.154194 Eh
Sum of electronic and zero-point Energies -537.788120 Eh
Sum of electronic and thermal Energies -537.775936 Eh
Sum of electronic and thermal Enthalpies -537.774992 Eh
Sum of electronic and thermal Free Energies -537.828026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3037 0.2267 0.0470 1.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6915 -79.5015 -70.9466 12.9553 -1.4845 -3.1056

Report data Creative Commons License
This HTML file Creative Commons License