GENERAL INFO

Title: 000081401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50012
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: -955.604148077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0296 1.7083 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1956 -93.8638 -119.4209 0.0231 0.1611 -7.2663

JOB |

Energies

Energy Value Units
SCF Done: -955.603983886 Eh
Zero-point correction 0.332860 Eh
Thermal correction to Energy 0.354277 Eh
Thermal correction to Enthalpy 0.355221 Eh
Thermal correction to Gibbs Free Energy 0.278351 Eh
Sum of electronic and zero-point Energies -955.271124 Eh
Sum of electronic and thermal Energies -955.249707 Eh
Sum of electronic and thermal Enthalpies -955.248762 Eh
Sum of electronic and thermal Free Energies -955.325633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0948 -1.7060 1.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1986 -92.9589 -120.5584 0.0583 -0.0156 -5.2743

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