GENERAL INFO

Title: 000002585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 2 O 4
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: -1338.78852887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3667 -1.1942 2.9395 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6211 -148.7371 -169.7580 13.9274 -6.2506 -0.8241

JOB |

Energies

Energy Value Units
SCF Done: -1338.78847734 Eh
Zero-point correction 0.452476 Eh
Thermal correction to Energy 0.480368 Eh
Thermal correction to Enthalpy 0.481313 Eh
Thermal correction to Gibbs Free Energy 0.390915 Eh
Sum of electronic and zero-point Energies -1338.336001 Eh
Sum of electronic and thermal Energies -1338.308109 Eh
Sum of electronic and thermal Enthalpies -1338.307165 Eh
Sum of electronic and thermal Free Energies -1338.397562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5557 -2.3293 2.1136 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4886 -152.9307 -167.6592 17.8169 0.9566 -0.4364

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