GENERAL INFO

Title: 000245226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.477468135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0790 1.4240 0.0274 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1978 -98.2482 -95.4759 -15.5348 -0.2924 -0.1399

JOB |

Energies

Energy Value Units
SCF Done: -729.477469230 Eh
Zero-point correction 0.246384 Eh
Thermal correction to Energy 0.261625 Eh
Thermal correction to Enthalpy 0.262569 Eh
Thermal correction to Gibbs Free Energy 0.200999 Eh
Sum of electronic and zero-point Energies -729.231085 Eh
Sum of electronic and thermal Energies -729.215845 Eh
Sum of electronic and thermal Enthalpies -729.214900 Eh
Sum of electronic and thermal Free Energies -729.276470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0788 1.4249 0.0104 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5295 -98.2403 -95.4733 -15.4001 -0.1435 -0.0991

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