GENERAL INFO

Title: 000047237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -573.666822006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0541 -1.1511 -0.0968 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4721 -70.3250 -79.3892 -2.5070 0.1333 0.2732

JOB |

Energies

Energy Value Units
SCF Done: -573.666822701 Eh
Zero-point correction 0.157775 Eh
Thermal correction to Energy 0.167903 Eh
Thermal correction to Enthalpy 0.168847 Eh
Thermal correction to Gibbs Free Energy 0.121903 Eh
Sum of electronic and zero-point Energies -573.509047 Eh
Sum of electronic and thermal Energies -573.498920 Eh
Sum of electronic and thermal Enthalpies -573.497976 Eh
Sum of electronic and thermal Free Energies -573.544919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0767 1.0937 0.0005 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0918 -70.1550 -79.3987 2.5427 0.0032 0.0163

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