GENERAL INFO

Title: 000069174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16
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: -732.612295804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0855 0.0754 0.0001 0.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2606 -106.6091 -104.5083 -1.4526 0.0013 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -732.612297370 Eh
Zero-point correction 0.284960 Eh
Thermal correction to Energy 0.298662 Eh
Thermal correction to Enthalpy 0.299606 Eh
Thermal correction to Gibbs Free Energy 0.242710 Eh
Sum of electronic and zero-point Energies -732.327338 Eh
Sum of electronic and thermal Energies -732.313636 Eh
Sum of electronic and thermal Enthalpies -732.312691 Eh
Sum of electronic and thermal Free Energies -732.369587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0857 -0.0752 0.0001 0.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2707 -106.6022 -104.5083 -1.4618 -0.0009 0.0101

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