GENERAL INFO

Title: 000044051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.422931878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5042 2.7827 -0.6843 10.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3860 -85.8797 -83.3479 2.6187 1.7659 4.3747

JOB |

Energies

Energy Value Units
SCF Done: -711.422921946 Eh
Zero-point correction 0.309746 Eh
Thermal correction to Energy 0.326519 Eh
Thermal correction to Enthalpy 0.327463 Eh
Thermal correction to Gibbs Free Energy 0.265500 Eh
Sum of electronic and zero-point Energies -711.113176 Eh
Sum of electronic and thermal Energies -711.096403 Eh
Sum of electronic and thermal Enthalpies -711.095459 Eh
Sum of electronic and thermal Free Energies -711.157422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4022 -0.7971 2.6041 9.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8002 -80.1481 -89.3990 -3.5348 1.8085 -1.2024

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