GENERAL INFO

Title: 000217830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.066800645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3290 -1.4080 0.8713 3.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5618 -96.4430 -96.2609 -3.7831 2.4108 0.7722

JOB |

Energies

Energy Value Units
SCF Done: -711.066751457 Eh
Zero-point correction 0.294863 Eh
Thermal correction to Energy 0.312620 Eh
Thermal correction to Enthalpy 0.313565 Eh
Thermal correction to Gibbs Free Energy 0.246832 Eh
Sum of electronic and zero-point Energies -710.771888 Eh
Sum of electronic and thermal Energies -710.754131 Eh
Sum of electronic and thermal Enthalpies -710.753187 Eh
Sum of electronic and thermal Free Energies -710.819920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3409 1.5783 -0.4108 3.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1677 -96.5913 -95.7971 4.2389 -1.4010 0.4495

Report data Creative Commons License
This HTML file Creative Commons License