GENERAL INFO

Title: 000125597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 4 O 3
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: -1337.45462577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9691 -0.7115 1.6283 3.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3773 -183.6432 -175.4674 -11.0828 -8.0379 4.6622

JOB |

Energies

Energy Value Units
SCF Done: -1337.45458122 Eh
Zero-point correction 0.498056 Eh
Thermal correction to Energy 0.527086 Eh
Thermal correction to Enthalpy 0.528030 Eh
Thermal correction to Gibbs Free Energy 0.435901 Eh
Sum of electronic and zero-point Energies -1336.956526 Eh
Sum of electronic and thermal Energies -1336.927495 Eh
Sum of electronic and thermal Enthalpies -1336.926551 Eh
Sum of electronic and thermal Free Energies -1337.018680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0340 -1.5815 0.5140 3.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3672 -180.5421 -179.7056 4.6760 -8.3040 -6.3129

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