GENERAL INFO

Title: 000057661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.085324396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5037 2.4476 0.8386 2.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0899 -100.3676 -100.0309 -19.7509 -1.1671 -2.7030

JOB |

Energies

Energy Value Units
SCF Done: -711.085248348 Eh
Zero-point correction 0.295420 Eh
Thermal correction to Energy 0.313158 Eh
Thermal correction to Enthalpy 0.314102 Eh
Thermal correction to Gibbs Free Energy 0.248719 Eh
Sum of electronic and zero-point Energies -710.789828 Eh
Sum of electronic and thermal Energies -710.772090 Eh
Sum of electronic and thermal Enthalpies -710.771146 Eh
Sum of electronic and thermal Free Energies -710.836530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9295 -2.6924 -0.9162 2.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2630 -108.3402 -100.1181 14.4999 1.2900 -2.8946

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