GENERAL INFO

Title: 000197575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 4 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: -1374.53683385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1302 -3.7266 -1.6757 10.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0056 -164.0196 -170.1064 -0.1086 -21.1587 -6.3538

JOB |

Energies

Energy Value Units
SCF Done: -1374.53671009 Eh
Zero-point correction 0.495825 Eh
Thermal correction to Energy 0.525442 Eh
Thermal correction to Enthalpy 0.526386 Eh
Thermal correction to Gibbs Free Energy 0.434503 Eh
Sum of electronic and zero-point Energies -1374.040885 Eh
Sum of electronic and thermal Energies -1374.011269 Eh
Sum of electronic and thermal Enthalpies -1374.010324 Eh
Sum of electronic and thermal Free Energies -1374.102207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7200 4.5182 -1.9003 10.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6948 -164.9358 -170.4068 7.7324 20.6160 4.4049

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