GENERAL INFO

Title: 000267140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O4
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: -1354.91817222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8277 1.8625 -1.9811 2.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8009 -163.1501 -177.5927 -15.0197 -12.5470 -7.3241

JOB |

Energies

Energy Value Units
SCF Done: -1354.91806477 Eh
Zero-point correction 0.440978 Eh
Thermal correction to Energy 0.468531 Eh
Thermal correction to Enthalpy 0.469475 Eh
Thermal correction to Gibbs Free Energy 0.379935 Eh
Sum of electronic and zero-point Energies -1354.477087 Eh
Sum of electronic and thermal Energies -1354.449534 Eh
Sum of electronic and thermal Enthalpies -1354.448590 Eh
Sum of electronic and thermal Free Energies -1354.538130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3228 1.5936 1.9482 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2618 -165.3404 -170.7095 18.6530 -10.7842 5.5921

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