GENERAL INFO

Title: 000063745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 4 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: -1259.60679113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2829 -1.1590 -1.6279 2.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5803 -156.7061 -167.3005 5.4695 -5.0446 5.1455

JOB |

Energies

Energy Value Units
SCF Done: -1259.60676602 Eh
Zero-point correction 0.435537 Eh
Thermal correction to Energy 0.460387 Eh
Thermal correction to Enthalpy 0.461331 Eh
Thermal correction to Gibbs Free Energy 0.376366 Eh
Sum of electronic and zero-point Energies -1259.171229 Eh
Sum of electronic and thermal Energies -1259.146379 Eh
Sum of electronic and thermal Enthalpies -1259.145435 Eh
Sum of electronic and thermal Free Energies -1259.230400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1512 0.9090 1.7955 2.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5202 -160.7290 -165.3522 -10.0687 3.1101 6.9348

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