GENERAL INFO

Title: 000070393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 2
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: -767.539448280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9016 -2.0073 -4.2745 4.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7495 -107.3716 -102.5847 1.3910 2.7350 -10.4304

JOB |

Energies

Energy Value Units
SCF Done: -767.539388632 Eh
Zero-point correction 0.254507 Eh
Thermal correction to Energy 0.269135 Eh
Thermal correction to Enthalpy 0.270079 Eh
Thermal correction to Gibbs Free Energy 0.211363 Eh
Sum of electronic and zero-point Energies -767.284882 Eh
Sum of electronic and thermal Energies -767.270254 Eh
Sum of electronic and thermal Enthalpies -767.269310 Eh
Sum of electronic and thermal Free Energies -767.328026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7134 -2.2104 -4.2092 4.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5971 -108.0476 -102.0057 0.5185 2.0323 -10.2351

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