GENERAL INFO

Title: 000148443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -807.790935836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9000 1.8289 0.0019 4.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3780 -99.4943 -120.7837 -11.6639 -0.0147 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -807.790923536 Eh
Zero-point correction 0.291394 Eh
Thermal correction to Energy 0.306301 Eh
Thermal correction to Enthalpy 0.307245 Eh
Thermal correction to Gibbs Free Energy 0.250124 Eh
Sum of electronic and zero-point Energies -807.499530 Eh
Sum of electronic and thermal Energies -807.484623 Eh
Sum of electronic and thermal Enthalpies -807.483678 Eh
Sum of electronic and thermal Free Energies -807.540799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8461 -1.9400 -0.0019 4.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1150 -99.9648 -120.7838 12.0515 0.0148 -0.0019

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