GENERAL INFO

Title: 000092795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -767.270489106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7665 3.3003 -3.9496 5.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7519 -100.9795 -111.1306 1.2642 -9.2833 5.0773

JOB |

Energies

Energy Value Units
SCF Done: -767.270537563 Eh
Zero-point correction 0.322833 Eh
Thermal correction to Energy 0.338896 Eh
Thermal correction to Enthalpy 0.339840 Eh
Thermal correction to Gibbs Free Energy 0.278278 Eh
Sum of electronic and zero-point Energies -766.947705 Eh
Sum of electronic and thermal Energies -766.931641 Eh
Sum of electronic and thermal Enthalpies -766.930697 Eh
Sum of electronic and thermal Free Energies -766.992260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5179 3.7006 3.7566 5.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6549 -102.3035 -110.7716 -2.8527 -9.4076 -6.3881

Report data Creative Commons License
This HTML file Creative Commons License