GENERAL INFO

Title: 000049886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -615.081665161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6355 -2.1981 -0.8920 4.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1516 -78.9901 -86.6469 11.6553 5.2569 -5.6919

JOB |

Energies

Energy Value Units
SCF Done: -615.081638534 Eh
Zero-point correction 0.214784 Eh
Thermal correction to Energy 0.226449 Eh
Thermal correction to Enthalpy 0.227393 Eh
Thermal correction to Gibbs Free Energy 0.175616 Eh
Sum of electronic and zero-point Energies -614.866854 Eh
Sum of electronic and thermal Energies -614.855190 Eh
Sum of electronic and thermal Enthalpies -614.854246 Eh
Sum of electronic and thermal Free Energies -614.906023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6514 2.1447 0.9540 4.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1618 -78.4164 -87.0102 -11.2993 -5.5583 -5.2051

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