GENERAL INFO

Title: 000049180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29892
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: -955.696631967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7460 -0.9372 1.1149 1.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4510 -134.7031 -114.1877 3.4238 -0.3801 3.4983

JOB |

Energies

Energy Value Units
SCF Done: -955.696635454 Eh
Zero-point correction 0.333534 Eh
Thermal correction to Energy 0.354496 Eh
Thermal correction to Enthalpy 0.355440 Eh
Thermal correction to Gibbs Free Energy 0.281829 Eh
Sum of electronic and zero-point Energies -955.363101 Eh
Sum of electronic and thermal Energies -955.342140 Eh
Sum of electronic and thermal Enthalpies -955.341195 Eh
Sum of electronic and thermal Free Energies -955.414807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7360 -0.0440 1.4604 1.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1916 -122.3716 -126.7629 2.4174 2.5445 -10.6113

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