GENERAL INFO

Title: 000032257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 2 O 1
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: -1263.24469399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6989 -0.4157 -2.1378 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2171 -172.8149 -172.8234 4.5863 3.3201 10.3985

JOB |

Energies

Energy Value Units
SCF Done: -1263.24462279 Eh
Zero-point correction 0.418934 Eh
Thermal correction to Energy 0.443766 Eh
Thermal correction to Enthalpy 0.444710 Eh
Thermal correction to Gibbs Free Energy 0.362053 Eh
Sum of electronic and zero-point Energies -1262.825689 Eh
Sum of electronic and thermal Energies -1262.800857 Eh
Sum of electronic and thermal Enthalpies -1262.799913 Eh
Sum of electronic and thermal Free Energies -1262.882570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7528 -0.0975 2.1576 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0926 -177.5357 -168.0818 -3.9168 -4.3074 9.0571

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