GENERAL INFO

Title: 000070311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47237
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: -538.006487028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3152 1.4816 0.8453 4.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7582 -60.8465 -74.0495 9.9685 1.3666 -2.2746

JOB |

Energies

Energy Value Units
SCF Done: -538.006457425 Eh
Zero-point correction 0.193227 Eh
Thermal correction to Energy 0.205789 Eh
Thermal correction to Enthalpy 0.206733 Eh
Thermal correction to Gibbs Free Energy 0.152506 Eh
Sum of electronic and zero-point Energies -537.813230 Eh
Sum of electronic and thermal Energies -537.800669 Eh
Sum of electronic and thermal Enthalpies -537.799725 Eh
Sum of electronic and thermal Free Energies -537.853951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3318 -1.5842 0.5054 4.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8493 -61.3345 -73.6450 10.2116 -0.7750 1.4838

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