GENERAL INFO

Title: 000093740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 3
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: -955.682218178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6214 0.5876 1.0657 4.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7204 -124.9248 -122.0931 -7.1950 6.5308 -3.9125

JOB |

Energies

Energy Value Units
SCF Done: -955.682236524 Eh
Zero-point correction 0.334642 Eh
Thermal correction to Energy 0.355346 Eh
Thermal correction to Enthalpy 0.356290 Eh
Thermal correction to Gibbs Free Energy 0.282644 Eh
Sum of electronic and zero-point Energies -955.347595 Eh
Sum of electronic and thermal Energies -955.326891 Eh
Sum of electronic and thermal Enthalpies -955.325946 Eh
Sum of electronic and thermal Free Energies -955.399593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6099 -0.7059 -1.0431 4.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6320 -125.6520 -121.3540 6.2534 -6.8272 -3.5803

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