GENERAL INFO

Title: 000221746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130638
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: -729.489959553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4983 1.4635 0.0030 1.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3555 -105.1076 -86.7073 1.5410 0.0181 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -729.489955229 Eh
Zero-point correction 0.245530 Eh
Thermal correction to Energy 0.259346 Eh
Thermal correction to Enthalpy 0.260291 Eh
Thermal correction to Gibbs Free Energy 0.202282 Eh
Sum of electronic and zero-point Energies -729.244425 Eh
Sum of electronic and thermal Energies -729.230609 Eh
Sum of electronic and thermal Enthalpies -729.229665 Eh
Sum of electronic and thermal Free Energies -729.287673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4467 -1.4800 0.0033 1.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5850 -104.8249 -86.7075 2.1255 -0.0189 0.0128

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