GENERAL INFO

Title: 000213650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O3
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: -1279.72172553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9664 -0.0811 1.5162 1.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4954 -167.4694 -171.2184 -51.0438 -6.0340 -5.8526

JOB |

Energies

Energy Value Units
SCF Done: -1279.72171479 Eh
Zero-point correction 0.438496 Eh
Thermal correction to Energy 0.464419 Eh
Thermal correction to Enthalpy 0.465363 Eh
Thermal correction to Gibbs Free Energy 0.378983 Eh
Sum of electronic and zero-point Energies -1279.283218 Eh
Sum of electronic and thermal Energies -1279.257296 Eh
Sum of electronic and thermal Enthalpies -1279.256352 Eh
Sum of electronic and thermal Free Energies -1279.342732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0080 0.0762 -1.4892 1.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1620 -167.3522 -171.4207 50.8939 5.6914 -7.2417

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