GENERAL INFO

Title: 000073848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -653.151288137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0237 -1.6671 0.1099 1.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8158 -90.7724 -96.9028 3.9537 1.0897 -2.7239

JOB |

Energies

Energy Value Units
SCF Done: -653.151269400 Eh
Zero-point correction 0.222903 Eh
Thermal correction to Energy 0.235295 Eh
Thermal correction to Enthalpy 0.236239 Eh
Thermal correction to Gibbs Free Energy 0.184225 Eh
Sum of electronic and zero-point Energies -652.928366 Eh
Sum of electronic and thermal Energies -652.915975 Eh
Sum of electronic and thermal Enthalpies -652.915030 Eh
Sum of electronic and thermal Free Energies -652.967045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1110 -1.6096 0.1150 1.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3096 -90.0068 -96.8998 4.4546 1.5205 -2.5485

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