GENERAL INFO

Title: 000276104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO2
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: -1092.79984579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8930 -1.3306 0.7262 3.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2110 -158.8159 -150.0882 -0.5872 5.3040 -0.3320

JOB |

Energies

Energy Value Units
SCF Done: -1092.79982135 Eh
Zero-point correction 0.377062 Eh
Thermal correction to Energy 0.399671 Eh
Thermal correction to Enthalpy 0.400616 Eh
Thermal correction to Gibbs Free Energy 0.321238 Eh
Sum of electronic and zero-point Energies -1092.422759 Eh
Sum of electronic and thermal Energies -1092.400150 Eh
Sum of electronic and thermal Enthalpies -1092.399206 Eh
Sum of electronic and thermal Free Energies -1092.478584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1969 -0.5331 0.4061 3.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7747 -156.3465 -150.6212 8.7425 4.5943 -0.3564

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