GENERAL INFO

Title: 000290339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182682
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: -1093.54432932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1040 -1.7508 1.7051 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2000 -141.8863 -159.4270 -4.5883 -0.9043 4.1151

JOB |

Energies

Energy Value Units
SCF Done: -1093.54437904 Eh
Zero-point correction 0.370632 Eh
Thermal correction to Energy 0.392137 Eh
Thermal correction to Enthalpy 0.393081 Eh
Thermal correction to Gibbs Free Energy 0.318886 Eh
Sum of electronic and zero-point Energies -1093.173748 Eh
Sum of electronic and thermal Energies -1093.152242 Eh
Sum of electronic and thermal Enthalpies -1093.151298 Eh
Sum of electronic and thermal Free Energies -1093.225493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 -1.6189 1.8284 2.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1924 -142.4527 -159.9580 -5.0765 0.0812 2.6051

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