GENERAL INFO

Title: 000039391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -422.385987168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5934 -3.8356 -0.5075 3.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4016 -65.8234 -61.9094 -3.2135 1.4395 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -422.385968955 Eh
Zero-point correction 0.139884 Eh
Thermal correction to Energy 0.148734 Eh
Thermal correction to Enthalpy 0.149679 Eh
Thermal correction to Gibbs Free Energy 0.105714 Eh
Sum of electronic and zero-point Energies -422.246085 Eh
Sum of electronic and thermal Energies -422.237235 Eh
Sum of electronic and thermal Enthalpies -422.236290 Eh
Sum of electronic and thermal Free Energies -422.280255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2959 2.1116 -0.0338 3.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4747 -53.0759 -62.1671 -8.2556 0.3295 1.1250

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