GENERAL INFO

Title: 000285047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24NOP
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: -1550.81687821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5415 0.9805 -1.7209 3.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5278 -177.4889 -173.2407 4.0369 -1.3099 1.4703

JOB |

Energies

Energy Value Units
SCF Done: -1550.81670269 Eh
Zero-point correction 0.431901 Eh
Thermal correction to Energy 0.459986 Eh
Thermal correction to Enthalpy 0.460930 Eh
Thermal correction to Gibbs Free Energy 0.369662 Eh
Sum of electronic and zero-point Energies -1550.384802 Eh
Sum of electronic and thermal Energies -1550.356716 Eh
Sum of electronic and thermal Enthalpies -1550.355772 Eh
Sum of electronic and thermal Free Energies -1550.447041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9897 -1.0743 -0.5443 3.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8297 -177.1501 -173.8685 -1.3424 -2.9260 -3.0196

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