GENERAL INFO

Title: 000080997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -938.580907299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8446 -0.4001 -0.0775 5.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7452 -128.6245 -118.6933 11.7278 -0.5108 0.0755

JOB |

Energies

Energy Value Units
SCF Done: -938.580939422 Eh
Zero-point correction 0.336493 Eh
Thermal correction to Energy 0.357942 Eh
Thermal correction to Enthalpy 0.358886 Eh
Thermal correction to Gibbs Free Energy 0.281842 Eh
Sum of electronic and zero-point Energies -938.244446 Eh
Sum of electronic and thermal Energies -938.222997 Eh
Sum of electronic and thermal Enthalpies -938.222053 Eh
Sum of electronic and thermal Free Energies -938.299097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8423 0.4312 0.0821 5.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9126 -128.7374 -118.6981 -11.8745 0.1936 -0.2205

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