GENERAL INFO

Title: 000063806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 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: -1336.97211713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4796 -1.3230 -3.4729 4.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0619 -169.8351 -179.6070 -0.3465 5.2134 -7.1697

JOB |

Energies

Energy Value Units
SCF Done: -1336.97215597 Eh
Zero-point correction 0.466660 Eh
Thermal correction to Energy 0.494904 Eh
Thermal correction to Enthalpy 0.495848 Eh
Thermal correction to Gibbs Free Energy 0.406973 Eh
Sum of electronic and zero-point Energies -1336.505496 Eh
Sum of electronic and thermal Energies -1336.477252 Eh
Sum of electronic and thermal Enthalpies -1336.476308 Eh
Sum of electronic and thermal Free Energies -1336.565183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6684 -0.1632 -3.6319 4.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8780 -167.1897 -182.0368 -2.6765 5.0016 -3.3906

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