GENERAL INFO

Title: 000231707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O3
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: -877.202343882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9401 0.4068 -0.8609 2.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3858 -114.9470 -116.2045 1.6047 1.6126 0.9472

JOB |

Energies

Energy Value Units
SCF Done: -877.202327065 Eh
Zero-point correction 0.279101 Eh
Thermal correction to Energy 0.296785 Eh
Thermal correction to Enthalpy 0.297730 Eh
Thermal correction to Gibbs Free Energy 0.233070 Eh
Sum of electronic and zero-point Energies -876.923226 Eh
Sum of electronic and thermal Energies -876.905542 Eh
Sum of electronic and thermal Enthalpies -876.904597 Eh
Sum of electronic and thermal Free Energies -876.969257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 -0.4116 -0.8852 2.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9714 -114.9656 -116.4320 1.6953 -1.4498 -0.6559

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