GENERAL INFO

Title: 000298914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H19N
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: -1093.54061240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5386 1.3640 3.1861 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3794 -155.0629 -172.1360 2.2827 8.1333 -17.3231

JOB |

Energies

Energy Value Units
SCF Done: -1093.54060630 Eh
Zero-point correction 0.371458 Eh
Thermal correction to Energy 0.392882 Eh
Thermal correction to Enthalpy 0.393826 Eh
Thermal correction to Gibbs Free Energy 0.320548 Eh
Sum of electronic and zero-point Energies -1093.169148 Eh
Sum of electronic and thermal Energies -1093.147724 Eh
Sum of electronic and thermal Enthalpies -1093.146780 Eh
Sum of electronic and thermal Free Energies -1093.220059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4771 1.1779 -3.3065 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4067 -151.7628 -175.5083 -0.7052 7.5197 15.6397

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