GENERAL INFO

Title: 000280086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21NO2
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: -1245.05556243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7423 -1.7122 1.1164 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4389 -149.9127 -172.5081 -3.5640 2.4268 -4.8189

JOB |

Energies

Energy Value Units
SCF Done: -1245.05550675 Eh
Zero-point correction 0.401113 Eh
Thermal correction to Energy 0.425934 Eh
Thermal correction to Enthalpy 0.426878 Eh
Thermal correction to Gibbs Free Energy 0.344532 Eh
Sum of electronic and zero-point Energies -1244.654394 Eh
Sum of electronic and thermal Energies -1244.629573 Eh
Sum of electronic and thermal Enthalpies -1244.628628 Eh
Sum of electronic and thermal Free Energies -1244.710975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5267 -1.9834 0.9734 2.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3058 -150.1049 -173.0567 -4.3973 2.9745 -3.0891

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