GENERAL INFO

Title: 000233827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -802.052730932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8722 -2.9922 -0.2147 3.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4677 -104.1705 -114.3119 5.2715 -4.8000 7.1897

JOB |

Energies

Energy Value Units
SCF Done: -802.052783489 Eh
Zero-point correction 0.277107 Eh
Thermal correction to Energy 0.292895 Eh
Thermal correction to Enthalpy 0.293840 Eh
Thermal correction to Gibbs Free Energy 0.231646 Eh
Sum of electronic and zero-point Energies -801.775676 Eh
Sum of electronic and thermal Energies -801.759888 Eh
Sum of electronic and thermal Enthalpies -801.758944 Eh
Sum of electronic and thermal Free Energies -801.821137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8673 2.7816 -1.1315 3.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6448 -108.7812 -109.5150 6.6023 3.2241 -8.2072

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