GENERAL INFO

Title: 000048134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -730.414843186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7937 1.2720 0.7072 2.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5043 -94.2569 -109.8041 7.4330 1.7878 -4.3336

JOB |

Energies

Energy Value Units
SCF Done: -730.414849644 Eh
Zero-point correction 0.255354 Eh
Thermal correction to Energy 0.269053 Eh
Thermal correction to Enthalpy 0.269997 Eh
Thermal correction to Gibbs Free Energy 0.215054 Eh
Sum of electronic and zero-point Energies -730.159496 Eh
Sum of electronic and thermal Energies -730.145796 Eh
Sum of electronic and thermal Enthalpies -730.144852 Eh
Sum of electronic and thermal Free Energies -730.199796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8147 -1.2405 -0.7096 2.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7746 -93.9402 -109.8038 -7.4094 -1.8613 -4.2320

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