GENERAL INFO

Title: 000276049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172911
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: -726.842277757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0949 0.5206 0.9265 1.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5505 -100.6542 -102.4892 -6.9011 -1.4220 0.6670

JOB |

Energies

Energy Value Units
SCF Done: -726.842249266 Eh
Zero-point correction 0.271366 Eh
Thermal correction to Energy 0.285205 Eh
Thermal correction to Enthalpy 0.286149 Eh
Thermal correction to Gibbs Free Energy 0.229526 Eh
Sum of electronic and zero-point Energies -726.570883 Eh
Sum of electronic and thermal Energies -726.557044 Eh
Sum of electronic and thermal Enthalpies -726.556100 Eh
Sum of electronic and thermal Free Energies -726.612724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 1.0373 -0.1221 1.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2835 -101.2955 -102.0022 -4.6629 4.7143 -0.9503

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