GENERAL INFO

Title: 000083613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55299
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: -422.321442879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1178 1.5641 0.0100 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4053 -53.0679 -62.7350 1.3589 0.0094 -0.0237

JOB |

Energies

Energy Value Units
SCF Done: -422.321441619 Eh
Zero-point correction 0.138737 Eh
Thermal correction to Energy 0.147823 Eh
Thermal correction to Enthalpy 0.148767 Eh
Thermal correction to Gibbs Free Energy 0.104081 Eh
Sum of electronic and zero-point Energies -422.182704 Eh
Sum of electronic and thermal Energies -422.173618 Eh
Sum of electronic and thermal Enthalpies -422.172674 Eh
Sum of electronic and thermal Free Energies -422.217361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1211 1.5639 0.0025 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3987 -53.0929 -62.7343 -1.3533 -0.0024 0.0033

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