GENERAL INFO

Title: 000280363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176646
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: -725.685111897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3760 2.0343 3.4680 4.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1237 -94.3230 -100.9108 3.3039 -1.6475 2.2704

JOB |

Energies

Energy Value Units
SCF Done: -725.685092770 Eh
Zero-point correction 0.249457 Eh
Thermal correction to Energy 0.264341 Eh
Thermal correction to Enthalpy 0.265285 Eh
Thermal correction to Gibbs Free Energy 0.203389 Eh
Sum of electronic and zero-point Energies -725.435636 Eh
Sum of electronic and thermal Energies -725.420752 Eh
Sum of electronic and thermal Enthalpies -725.419808 Eh
Sum of electronic and thermal Free Energies -725.481704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5452 1.1901 -3.7755 4.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1153 -99.9905 -95.2312 -3.6373 -1.0685 2.7527

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