GENERAL INFO

Title: 000018798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13291
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: -726.850709219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9589 -1.9358 -1.1156 2.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5405 -92.1252 -101.5228 -0.9745 6.9188 1.6303

JOB |

Energies

Energy Value Units
SCF Done: -726.850757168 Eh
Zero-point correction 0.269849 Eh
Thermal correction to Energy 0.285856 Eh
Thermal correction to Enthalpy 0.286800 Eh
Thermal correction to Gibbs Free Energy 0.224177 Eh
Sum of electronic and zero-point Energies -726.580908 Eh
Sum of electronic and thermal Energies -726.564901 Eh
Sum of electronic and thermal Enthalpies -726.563957 Eh
Sum of electronic and thermal Free Energies -726.626580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9970 1.9456 1.0275 2.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4909 -91.9374 -101.7992 0.6962 -6.9579 1.2764

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