GENERAL INFO

Title: 000208652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 4
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: -1029.56241115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3659 4.1255 -3.1536 5.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6915 -127.6762 -135.6662 16.6279 -5.1345 2.6150

JOB |

Energies

Energy Value Units
SCF Done: -1029.56232374 Eh
Zero-point correction 0.318216 Eh
Thermal correction to Energy 0.337807 Eh
Thermal correction to Enthalpy 0.338751 Eh
Thermal correction to Gibbs Free Energy 0.266549 Eh
Sum of electronic and zero-point Energies -1029.244108 Eh
Sum of electronic and thermal Energies -1029.224517 Eh
Sum of electronic and thermal Enthalpies -1029.223573 Eh
Sum of electronic and thermal Free Energies -1029.295775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2757 -5.1648 0.8394 5.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8997 -132.6639 -131.8837 -18.1915 -2.0976 3.3577

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