GENERAL INFO

Title: 000273283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21N
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: -1094.68477513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4962 -3.2431 -2.1892 3.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1018 -159.4847 -160.8511 0.0066 -3.7364 -12.7760

JOB |

Energies

Energy Value Units
SCF Done: -1094.68469241 Eh
Zero-point correction 0.390939 Eh
Thermal correction to Energy 0.413838 Eh
Thermal correction to Enthalpy 0.414782 Eh
Thermal correction to Gibbs Free Energy 0.337919 Eh
Sum of electronic and zero-point Energies -1094.293754 Eh
Sum of electronic and thermal Energies -1094.270854 Eh
Sum of electronic and thermal Enthalpies -1094.269910 Eh
Sum of electronic and thermal Free Energies -1094.346774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1060 3.1732 2.3383 3.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1137 -158.2848 -162.2231 1.0187 5.2082 -12.1519

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