GENERAL INFO

Title: 000061006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -423.600519089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 0.1713 -2.7642 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8704 -53.5393 -65.8816 0.6275 -10.5308 0.5519

JOB |

Energies

Energy Value Units
SCF Done: -423.600524794 Eh
Zero-point correction 0.161225 Eh
Thermal correction to Energy 0.170363 Eh
Thermal correction to Enthalpy 0.171308 Eh
Thermal correction to Gibbs Free Energy 0.123264 Eh
Sum of electronic and zero-point Energies -423.439300 Eh
Sum of electronic and thermal Energies -423.430161 Eh
Sum of electronic and thermal Enthalpies -423.429217 Eh
Sum of electronic and thermal Free Energies -423.477261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2812 0.1574 -2.7723 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3873 -53.5358 -66.2791 0.5562 -10.1567 0.5151

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