GENERAL INFO

Title: 000236456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136383
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: -729.500380790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3156 -0.4208 1.8469 1.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3386 -95.5343 -95.6075 -1.2352 -1.7495 -1.5691

JOB |

Energies

Energy Value Units
SCF Done: -729.500349900 Eh
Zero-point correction 0.247318 Eh
Thermal correction to Energy 0.262231 Eh
Thermal correction to Enthalpy 0.263175 Eh
Thermal correction to Gibbs Free Energy 0.202750 Eh
Sum of electronic and zero-point Energies -729.253032 Eh
Sum of electronic and thermal Energies -729.238119 Eh
Sum of electronic and thermal Enthalpies -729.237175 Eh
Sum of electronic and thermal Free Energies -729.297600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1719 0.7565 1.7564 1.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6260 -95.1244 -95.7203 -0.7309 2.7696 1.3494

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