GENERAL INFO

Title: 000251432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O
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: -726.827597966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 -0.3798 2.2984 2.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9427 -89.8273 -100.1665 -6.1844 -1.3691 -0.8958

JOB |

Energies

Energy Value Units
SCF Done: -726.827569813 Eh
Zero-point correction 0.269682 Eh
Thermal correction to Energy 0.285592 Eh
Thermal correction to Enthalpy 0.286536 Eh
Thermal correction to Gibbs Free Energy 0.223671 Eh
Sum of electronic and zero-point Energies -726.557888 Eh
Sum of electronic and thermal Energies -726.541978 Eh
Sum of electronic and thermal Enthalpies -726.541034 Eh
Sum of electronic and thermal Free Energies -726.603899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0412 -0.3700 2.3011 2.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2215 -89.5857 -99.8677 -6.0951 -1.5228 -0.8779

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