GENERAL INFO

Title: 000101903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 6 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: -1364.87927976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0552 6.6372 4.4033 14.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1246 -153.2709 -177.6008 -3.5395 -20.0218 8.7256

JOB |

Energies

Energy Value Units
SCF Done: -1364.87923281 Eh
Zero-point correction 0.398951 Eh
Thermal correction to Energy 0.426679 Eh
Thermal correction to Enthalpy 0.427624 Eh
Thermal correction to Gibbs Free Energy 0.336449 Eh
Sum of electronic and zero-point Energies -1364.480282 Eh
Sum of electronic and thermal Energies -1364.452553 Eh
Sum of electronic and thermal Enthalpies -1364.451609 Eh
Sum of electronic and thermal Free Energies -1364.542784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2254 -3.7543 -4.4459 14.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7351 -157.1406 -177.9889 3.5897 20.9820 7.9952

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