GENERAL INFO

Title: 000074555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -460.409916338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7072 2.8096 -0.1096 4.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2738 -59.5058 -66.7219 11.7722 -0.2358 0.2500

JOB |

Energies

Energy Value Units
SCF Done: -460.409918458 Eh
Zero-point correction 0.144457 Eh
Thermal correction to Energy 0.154848 Eh
Thermal correction to Enthalpy 0.155792 Eh
Thermal correction to Gibbs Free Energy 0.106647 Eh
Sum of electronic and zero-point Energies -460.265461 Eh
Sum of electronic and thermal Energies -460.255071 Eh
Sum of electronic and thermal Enthalpies -460.254127 Eh
Sum of electronic and thermal Free Energies -460.303272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6681 2.8626 0.0006 4.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3552 -60.0106 -66.7088 -11.6740 0.0009 -0.0003

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