GENERAL INFO

Title: 000070383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 2
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: -750.226234123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7803 -6.0167 -0.3463 6.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4888 -124.7829 -104.2051 -1.9104 0.2166 -1.7921

JOB |

Energies

Energy Value Units
SCF Done: -750.226335969 Eh
Zero-point correction 0.319605 Eh
Thermal correction to Energy 0.338398 Eh
Thermal correction to Enthalpy 0.339343 Eh
Thermal correction to Gibbs Free Energy 0.275005 Eh
Sum of electronic and zero-point Energies -749.906731 Eh
Sum of electronic and thermal Energies -749.887938 Eh
Sum of electronic and thermal Enthalpies -749.886993 Eh
Sum of electronic and thermal Free Energies -749.951331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4962 -5.6412 0.0340 6.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3928 -126.0118 -104.0651 2.4550 0.0570 -0.0863

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