GENERAL INFO

Title: 000041033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -725.674436120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9490 -3.3625 0.2502 4.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2171 -95.7664 -103.3278 6.3465 1.1531 2.3268

JOB |

Energies

Energy Value Units
SCF Done: -725.674444609 Eh
Zero-point correction 0.247669 Eh
Thermal correction to Energy 0.262876 Eh
Thermal correction to Enthalpy 0.263820 Eh
Thermal correction to Gibbs Free Energy 0.204188 Eh
Sum of electronic and zero-point Energies -725.426776 Eh
Sum of electronic and thermal Energies -725.411569 Eh
Sum of electronic and thermal Enthalpies -725.410625 Eh
Sum of electronic and thermal Free Energies -725.470256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9717 3.3379 0.3053 4.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5755 -96.0952 -103.4081 6.0344 -1.1385 -2.2563

Report data Creative Commons License
This HTML file Creative Commons License