GENERAL INFO

Title: 000175015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 5 O 5
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: -1614.12284818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8892 1.7551 -6.3395 10.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.5566 -199.0999 -199.4920 -4.0596 23.9650 -15.3686

JOB |

Energies

Energy Value Units
SCF Done: -1614.12275538 Eh
Zero-point correction 0.439712 Eh
Thermal correction to Energy 0.471877 Eh
Thermal correction to Enthalpy 0.472822 Eh
Thermal correction to Gibbs Free Energy 0.368485 Eh
Sum of electronic and zero-point Energies -1613.683043 Eh
Sum of electronic and thermal Energies -1613.650878 Eh
Sum of electronic and thermal Enthalpies -1613.649934 Eh
Sum of electronic and thermal Free Energies -1613.754270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1411 -0.3294 -6.2537 10.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.3558 -203.2873 -197.3169 -11.6635 -28.4994 12.1771

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