GENERAL INFO

Title: 000092838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59699
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: -422.375515147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9621 -1.0045 2.1118 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0950 -50.3192 -62.4705 2.9344 -6.5488 2.4237

JOB |

Energies

Energy Value Units
SCF Done: -422.375513718 Eh
Zero-point correction 0.142457 Eh
Thermal correction to Energy 0.149674 Eh
Thermal correction to Enthalpy 0.150618 Eh
Thermal correction to Gibbs Free Energy 0.110785 Eh
Sum of electronic and zero-point Energies -422.233056 Eh
Sum of electronic and thermal Energies -422.225840 Eh
Sum of electronic and thermal Enthalpies -422.224896 Eh
Sum of electronic and thermal Free Energies -422.264729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8991 0.9682 -2.1562 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6572 -50.3765 -62.8693 -2.8143 6.3685 2.3479

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