GENERAL INFO

Title: 000278708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H19NO3
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: -1319.03549462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0052 0.1695 -4.6478 4.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7523 -156.6166 -181.4616 3.1989 -2.6904 -1.9003

JOB |

Energies

Energy Value Units
SCF Done: -1319.03552777 Eh
Zero-point correction 0.383170 Eh
Thermal correction to Energy 0.407967 Eh
Thermal correction to Enthalpy 0.408911 Eh
Thermal correction to Gibbs Free Energy 0.326840 Eh
Sum of electronic and zero-point Energies -1318.652358 Eh
Sum of electronic and thermal Energies -1318.627561 Eh
Sum of electronic and thermal Enthalpies -1318.626617 Eh
Sum of electronic and thermal Free Energies -1318.708688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7276 -1.0113 4.5921 4.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7806 -159.9257 -179.0355 -2.7922 -2.2574 7.7176

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