GENERAL INFO

Title: 000009112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 15 N 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: -1091.23659231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0812 1.2879 -0.0002 1.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9749 -134.3164 -170.8855 -1.8838 0.0006 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1091.23659103 Eh
Zero-point correction 0.330409 Eh
Thermal correction to Energy 0.348670 Eh
Thermal correction to Enthalpy 0.349614 Eh
Thermal correction to Gibbs Free Energy 0.284741 Eh
Sum of electronic and zero-point Energies -1090.906182 Eh
Sum of electronic and thermal Energies -1090.887921 Eh
Sum of electronic and thermal Enthalpies -1090.886977 Eh
Sum of electronic and thermal Free Energies -1090.951850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 1.2877 0.0002 1.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9776 -134.2841 -170.8855 1.8694 0.0006 0.0029

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