GENERAL INFO

Title: 000219168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.535257643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7165 -1.7744 -0.4183 1.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6760 -101.3489 -107.1749 -3.9738 1.8152 -5.0492

JOB |

Energies

Energy Value Units
SCF Done: -767.535303777 Eh
Zero-point correction 0.251950 Eh
Thermal correction to Energy 0.267758 Eh
Thermal correction to Enthalpy 0.268702 Eh
Thermal correction to Gibbs Free Energy 0.206452 Eh
Sum of electronic and zero-point Energies -767.283354 Eh
Sum of electronic and thermal Energies -767.267546 Eh
Sum of electronic and thermal Enthalpies -767.266602 Eh
Sum of electronic and thermal Free Energies -767.328851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7034 1.5042 1.0390 1.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7828 -98.4619 -109.9362 4.6072 -0.3670 -1.7365

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