GENERAL INFO

Title: 000117381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 25 N 3 O 3
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: -1469.98740771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2988 3.7140 -5.9074 8.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9109 -169.1415 -213.5868 12.2994 -5.9662 17.5794

JOB |

Energies

Energy Value Units
SCF Done: -1469.98741201 Eh
Zero-point correction 0.464723 Eh
Thermal correction to Energy 0.494278 Eh
Thermal correction to Enthalpy 0.495222 Eh
Thermal correction to Gibbs Free Energy 0.402729 Eh
Sum of electronic and zero-point Energies -1469.522689 Eh
Sum of electronic and thermal Energies -1469.493134 Eh
Sum of electronic and thermal Enthalpies -1469.492190 Eh
Sum of electronic and thermal Free Energies -1469.584683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4368 -3.6647 -5.8355 8.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2401 -170.4656 -213.2589 11.2099 4.6718 -18.5218

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