GENERAL INFO

Title: 000007597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 3
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: -726.116978718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 0.0005 0.4499 0.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2007 -77.0640 -102.9252 -0.0052 0.0116 -0.0244

JOB |

Energies

Energy Value Units
SCF Done: -726.116978724 Eh
Zero-point correction 0.194250 Eh
Thermal correction to Energy 0.205862 Eh
Thermal correction to Enthalpy 0.206807 Eh
Thermal correction to Gibbs Free Energy 0.154867 Eh
Sum of electronic and zero-point Energies -725.922728 Eh
Sum of electronic and thermal Energies -725.911116 Eh
Sum of electronic and thermal Enthalpies -725.910172 Eh
Sum of electronic and thermal Free Energies -725.962112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 0.0001 -0.4499 0.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2006 -77.0640 -102.9811 0.0056 0.0009 -0.0001

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