GENERAL INFO

Title: 000002309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -976.664453327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1182 -1.5387 4.6980 5.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0017 -124.4889 -137.7677 -3.7650 6.3708 0.0806

JOB |

Energies

Energy Value Units
SCF Done: -976.664504513 Eh
Zero-point correction 0.341827 Eh
Thermal correction to Energy 0.363777 Eh
Thermal correction to Enthalpy 0.364721 Eh
Thermal correction to Gibbs Free Energy 0.287916 Eh
Sum of electronic and zero-point Energies -976.322677 Eh
Sum of electronic and thermal Energies -976.300728 Eh
Sum of electronic and thermal Enthalpies -976.299784 Eh
Sum of electronic and thermal Free Energies -976.376588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5204 3.9144 -3.6509 5.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4442 -126.5687 -134.7760 -3.7683 4.5798 4.9880

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