GENERAL INFO

Title: 000179550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 2
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: -612.885468575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6014 -1.4743 0.0157 2.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5912 -78.6249 -78.1128 -10.9909 0.1248 -0.0177

JOB |

Energies

Energy Value Units
SCF Done: -612.885466937 Eh
Zero-point correction 0.184116 Eh
Thermal correction to Energy 0.194895 Eh
Thermal correction to Enthalpy 0.195840 Eh
Thermal correction to Gibbs Free Energy 0.147523 Eh
Sum of electronic and zero-point Energies -612.701351 Eh
Sum of electronic and thermal Energies -612.690571 Eh
Sum of electronic and thermal Enthalpies -612.689627 Eh
Sum of electronic and thermal Free Energies -612.737944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6300 1.4228 0.0018 2.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8974 -78.2616 -78.1133 10.7548 0.0136 -0.0052

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