GENERAL INFO

Title: 000230755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.695210750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1792 -0.8448 -1.5243 1.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0707 -91.0619 -102.2242 -9.5129 -0.1833 -0.4381

JOB |

Energies

Energy Value Units
SCF Done: -725.695163489 Eh
Zero-point correction 0.249690 Eh
Thermal correction to Energy 0.264381 Eh
Thermal correction to Enthalpy 0.265326 Eh
Thermal correction to Gibbs Free Energy 0.204764 Eh
Sum of electronic and zero-point Energies -725.445473 Eh
Sum of electronic and thermal Energies -725.430782 Eh
Sum of electronic and thermal Enthalpies -725.429838 Eh
Sum of electronic and thermal Free Energies -725.490400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0185 -1.7451 0.1582 1.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1976 -99.9450 -95.1288 4.3188 7.5547 3.9911

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