GENERAL INFO

Title: 000080206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -536.797558588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5761 -0.1264 -0.1336 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4520 -65.0667 -65.3977 -0.2148 -0.5128 -1.4573

JOB |

Energies

Energy Value Units
SCF Done: -536.797531717 Eh
Zero-point correction 0.173373 Eh
Thermal correction to Energy 0.183918 Eh
Thermal correction to Enthalpy 0.184862 Eh
Thermal correction to Gibbs Free Energy 0.135937 Eh
Sum of electronic and zero-point Energies -536.624158 Eh
Sum of electronic and thermal Energies -536.613614 Eh
Sum of electronic and thermal Enthalpies -536.612670 Eh
Sum of electronic and thermal Free Energies -536.661595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5617 -0.2799 0.0281 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1093 -66.6609 -63.7748 -0.0641 -0.1051 0.1634

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