GENERAL INFO

Title: 000249398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153364
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: -1319.04155235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8479 -3.3743 1.9811 4.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5650 -170.5682 -164.1090 0.4729 6.2160 -1.0365

JOB |

Energies

Energy Value Units
SCF Done: -1319.04150198 Eh
Zero-point correction 0.383363 Eh
Thermal correction to Energy 0.408060 Eh
Thermal correction to Enthalpy 0.409004 Eh
Thermal correction to Gibbs Free Energy 0.327053 Eh
Sum of electronic and zero-point Energies -1318.658139 Eh
Sum of electronic and thermal Energies -1318.633442 Eh
Sum of electronic and thermal Enthalpies -1318.632498 Eh
Sum of electronic and thermal Free Energies -1318.714449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9141 3.8608 -0.1651 4.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1223 -168.5272 -166.6336 2.2924 -5.4404 -2.9095

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