GENERAL INFO

Title: 000164461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 1
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: -1012.77080975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 -3.8553 1.3188 4.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2646 -135.4202 -143.1475 6.2265 -7.6940 3.9475

JOB |

Energies

Energy Value Units
SCF Done: -1012.77079800 Eh
Zero-point correction 0.364633 Eh
Thermal correction to Energy 0.386460 Eh
Thermal correction to Enthalpy 0.387405 Eh
Thermal correction to Gibbs Free Energy 0.313296 Eh
Sum of electronic and zero-point Energies -1012.406165 Eh
Sum of electronic and thermal Energies -1012.384338 Eh
Sum of electronic and thermal Enthalpies -1012.383393 Eh
Sum of electronic and thermal Free Energies -1012.457502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 3.8850 1.3212 4.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5218 -136.1498 -143.5506 4.8135 6.6744 -4.5977

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