GENERAL INFO

Title: 000095231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 N 1 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: -1168.68156068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0009 -1.4767 0.0014 1.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7955 -165.0126 -162.3811 -5.3176 0.0057 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1168.68156066 Eh
Zero-point correction 0.373613 Eh
Thermal correction to Energy 0.394825 Eh
Thermal correction to Enthalpy 0.395770 Eh
Thermal correction to Gibbs Free Energy 0.320526 Eh
Sum of electronic and zero-point Energies -1168.307948 Eh
Sum of electronic and thermal Energies -1168.286735 Eh
Sum of electronic and thermal Enthalpies -1168.285791 Eh
Sum of electronic and thermal Free Energies -1168.361035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9993 -1.4778 -0.0001 1.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7893 -165.1121 -162.3811 5.3174 0.0004 0.0004

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