GENERAL INFO

Title: 000024432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 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: -1315.35557796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2564 2.2810 0.0805 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0003 -157.8132 -181.7968 0.0777 -3.7462 0.1480

JOB |

Energies

Energy Value Units
SCF Done: -1315.35560232 Eh
Zero-point correction 0.395493 Eh
Thermal correction to Energy 0.422014 Eh
Thermal correction to Enthalpy 0.422959 Eh
Thermal correction to Gibbs Free Energy 0.336763 Eh
Sum of electronic and zero-point Energies -1314.960109 Eh
Sum of electronic and thermal Energies -1314.933588 Eh
Sum of electronic and thermal Enthalpies -1314.932644 Eh
Sum of electronic and thermal Free Energies -1315.018839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 2.2839 0.0314 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9016 -157.8835 -181.9764 -0.0773 0.0732 -0.0503

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