GENERAL INFO

Title: 000269669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O3
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: -954.465713467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7791 -4.2113 -3.4379 5.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0786 -126.5268 -118.1146 0.9754 -16.1430 0.8920

JOB |

Energies

Energy Value Units
SCF Done: -954.465688306 Eh
Zero-point correction 0.312408 Eh
Thermal correction to Energy 0.332349 Eh
Thermal correction to Enthalpy 0.333293 Eh
Thermal correction to Gibbs Free Energy 0.261793 Eh
Sum of electronic and zero-point Energies -954.153281 Eh
Sum of electronic and thermal Energies -954.133339 Eh
Sum of electronic and thermal Enthalpies -954.132395 Eh
Sum of electronic and thermal Free Energies -954.203896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8103 4.8405 2.4523 5.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4517 -118.8729 -126.6452 -13.6561 7.0674 -2.6062

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