GENERAL INFO

Title: 000080677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -726.835897101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5626 1.4977 -0.8594 3.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6189 -92.3567 -106.4580 12.6750 -7.8169 0.1605

JOB |

Energies

Energy Value Units
SCF Done: -726.835893024 Eh
Zero-point correction 0.268964 Eh
Thermal correction to Energy 0.285314 Eh
Thermal correction to Enthalpy 0.286259 Eh
Thermal correction to Gibbs Free Energy 0.224359 Eh
Sum of electronic and zero-point Energies -726.566929 Eh
Sum of electronic and thermal Energies -726.550579 Eh
Sum of electronic and thermal Enthalpies -726.549634 Eh
Sum of electronic and thermal Free Energies -726.611534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5473 1.5506 -0.8102 3.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8425 -92.5661 -106.4203 12.7349 -7.6203 0.6127

Report data Creative Commons License
This HTML file Creative Commons License