GENERAL INFO

Title: 000152047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 3
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: -932.387093628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6676 2.5962 -1.3153 3.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9347 -102.0411 -113.7006 -1.4450 -10.3413 11.6933

JOB |

Energies

Energy Value Units
SCF Done: -932.387091686 Eh
Zero-point correction 0.292168 Eh
Thermal correction to Energy 0.312502 Eh
Thermal correction to Enthalpy 0.313446 Eh
Thermal correction to Gibbs Free Energy 0.243051 Eh
Sum of electronic and zero-point Energies -932.094924 Eh
Sum of electronic and thermal Energies -932.074590 Eh
Sum of electronic and thermal Enthalpies -932.073646 Eh
Sum of electronic and thermal Free Energies -932.144040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4636 1.9648 2.2907 3.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4802 -96.1529 -120.8858 6.6270 -8.9490 -3.0838

Report data Creative Commons License
This HTML file Creative Commons License