GENERAL INFO

Title: 000123115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91573
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: -422.343481567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1076 1.1924 0.2662 2.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5915 -53.9768 -58.0263 6.3594 -1.0713 3.1295

JOB |

Energies

Energy Value Units
SCF Done: -422.343477942 Eh
Zero-point correction 0.139922 Eh
Thermal correction to Energy 0.149356 Eh
Thermal correction to Enthalpy 0.150300 Eh
Thermal correction to Gibbs Free Energy 0.103459 Eh
Sum of electronic and zero-point Energies -422.203556 Eh
Sum of electronic and thermal Energies -422.194122 Eh
Sum of electronic and thermal Enthalpies -422.193178 Eh
Sum of electronic and thermal Free Energies -422.240019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0788 -1.2662 0.1011 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9601 -53.1169 -58.9368 6.0269 2.1925 -1.7620

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