GENERAL INFO

Title: 000195104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118746
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: -976.676037525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4818 1.6761 -1.1060 2.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9675 -123.9530 -119.7467 -2.3217 16.8736 -11.8339

JOB |

Energies

Energy Value Units
SCF Done: -976.676022092 Eh
Zero-point correction 0.342658 Eh
Thermal correction to Energy 0.364044 Eh
Thermal correction to Enthalpy 0.364988 Eh
Thermal correction to Gibbs Free Energy 0.289446 Eh
Sum of electronic and zero-point Energies -976.333364 Eh
Sum of electronic and thermal Energies -976.311978 Eh
Sum of electronic and thermal Enthalpies -976.311034 Eh
Sum of electronic and thermal Free Energies -976.386576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6294 1.3027 1.4728 2.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3330 -122.2217 -128.6209 -12.6966 -3.8229 11.1392

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