GENERAL INFO

Title: 000016559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -765.196420144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3157 0.6264 0.0412 4.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5987 -112.5684 -100.1317 -4.9551 -0.2971 0.3295

JOB |

Energies

Energy Value Units
SCF Done: -765.196420393 Eh
Zero-point correction 0.295808 Eh
Thermal correction to Energy 0.310766 Eh
Thermal correction to Enthalpy 0.311710 Eh
Thermal correction to Gibbs Free Energy 0.253793 Eh
Sum of electronic and zero-point Energies -764.900613 Eh
Sum of electronic and thermal Energies -764.885655 Eh
Sum of electronic and thermal Enthalpies -764.884710 Eh
Sum of electronic and thermal Free Energies -764.942628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3121 0.6505 -0.0460 4.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1663 -112.4640 -100.1332 5.3254 -0.3376 -0.3984

Report data Creative Commons License
This HTML file Creative Commons License