GENERAL INFO

Title: 000103031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -652.025893937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7273 -1.2050 1.8458 2.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7025 -83.1457 -90.5840 -4.7278 -5.0693 -2.8934

JOB |

Energies

Energy Value Units
SCF Done: -652.025849368 Eh
Zero-point correction 0.208348 Eh
Thermal correction to Energy 0.222409 Eh
Thermal correction to Enthalpy 0.223353 Eh
Thermal correction to Gibbs Free Energy 0.165978 Eh
Sum of electronic and zero-point Energies -651.817502 Eh
Sum of electronic and thermal Energies -651.803440 Eh
Sum of electronic and thermal Enthalpies -651.802496 Eh
Sum of electronic and thermal Free Energies -651.859871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7415 1.3297 1.7442 2.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1400 -83.0433 -91.1411 -4.6763 4.6810 2.2072

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