GENERAL INFO

Title: 000263140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H27N
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: -1174.39185776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7102 -0.4381 -0.5501 0.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1780 -164.5584 -167.2882 -1.6837 0.6803 0.3025

JOB |

Energies

Energy Value Units
SCF Done: -1174.39189931 Eh
Zero-point correction 0.468493 Eh
Thermal correction to Energy 0.495016 Eh
Thermal correction to Enthalpy 0.495960 Eh
Thermal correction to Gibbs Free Energy 0.410442 Eh
Sum of electronic and zero-point Energies -1173.923406 Eh
Sum of electronic and thermal Energies -1173.896883 Eh
Sum of electronic and thermal Enthalpies -1173.895939 Eh
Sum of electronic and thermal Free Energies -1173.981457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1283 -0.8270 -0.5474 1.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7855 -164.8996 -167.4214 1.9440 0.6679 -0.4627

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