GENERAL INFO

Title: 000109140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 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: -865.931241505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7008 0.8990 2.7857 6.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4949 -110.0396 -118.2930 -6.6888 -11.8443 -2.1612

JOB |

Energies

Energy Value Units
SCF Done: -865.931197135 Eh
Zero-point correction 0.380117 Eh
Thermal correction to Energy 0.399485 Eh
Thermal correction to Enthalpy 0.400429 Eh
Thermal correction to Gibbs Free Energy 0.331661 Eh
Sum of electronic and zero-point Energies -865.551080 Eh
Sum of electronic and thermal Energies -865.531713 Eh
Sum of electronic and thermal Enthalpies -865.530768 Eh
Sum of electronic and thermal Free Energies -865.599536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7495 0.9026 -2.6832 6.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3381 -109.4842 -117.9608 -4.8266 11.7310 1.9874

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