GENERAL INFO

Title: 000083338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -654.346510724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4044 -1.4728 2.4846 2.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3563 -94.6795 -93.8977 -3.2677 -4.3789 1.5622

JOB |

Energies

Energy Value Units
SCF Done: -654.346519459 Eh
Zero-point correction 0.242157 Eh
Thermal correction to Energy 0.256435 Eh
Thermal correction to Enthalpy 0.257379 Eh
Thermal correction to Gibbs Free Energy 0.200497 Eh
Sum of electronic and zero-point Energies -654.104363 Eh
Sum of electronic and thermal Energies -654.090085 Eh
Sum of electronic and thermal Enthalpies -654.089141 Eh
Sum of electronic and thermal Free Energies -654.146022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 -2.6031 1.2990 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1335 -94.4788 -95.3979 -1.9002 -1.8274 1.3254

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