GENERAL INFO

Title: 000029132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -575.754596024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8453 -1.1811 0.0883 1.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1294 -70.6941 -86.9979 -1.0714 0.3135 -1.1689

JOB |

Energies

Energy Value Units
SCF Done: -575.754567508 Eh
Zero-point correction 0.185159 Eh
Thermal correction to Energy 0.196830 Eh
Thermal correction to Enthalpy 0.197774 Eh
Thermal correction to Gibbs Free Energy 0.147006 Eh
Sum of electronic and zero-point Energies -575.569408 Eh
Sum of electronic and thermal Energies -575.557737 Eh
Sum of electronic and thermal Enthalpies -575.556793 Eh
Sum of electronic and thermal Free Energies -575.607562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9129 1.1331 -0.0039 1.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0525 -70.6683 -87.0839 0.7633 -0.0022 0.0137

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