GENERAL INFO

Title: 000002340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 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: -975.522169122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3607 -0.6366 -2.0909 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4098 -115.9205 -131.4494 4.2496 2.4226 1.4745

JOB |

Energies

Energy Value Units
SCF Done: -975.522122278 Eh
Zero-point correction 0.324450 Eh
Thermal correction to Energy 0.343400 Eh
Thermal correction to Enthalpy 0.344344 Eh
Thermal correction to Gibbs Free Energy 0.275537 Eh
Sum of electronic and zero-point Energies -975.197672 Eh
Sum of electronic and thermal Energies -975.178723 Eh
Sum of electronic and thermal Enthalpies -975.177779 Eh
Sum of electronic and thermal Free Energies -975.246585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3478 0.7685 -2.0546 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5057 -116.1788 -131.3612 3.5254 -2.9045 -0.8783

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