GENERAL INFO

Title: 000115269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 1
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: -768.488156394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3414 -4.4902 -0.8638 5.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3471 -111.5247 -108.3632 -15.0025 -0.4622 -1.1155

JOB |

Energies

Energy Value Units
SCF Done: -768.488117435 Eh
Zero-point correction 0.349240 Eh
Thermal correction to Energy 0.364101 Eh
Thermal correction to Enthalpy 0.365045 Eh
Thermal correction to Gibbs Free Energy 0.308017 Eh
Sum of electronic and zero-point Energies -768.138877 Eh
Sum of electronic and thermal Energies -768.124017 Eh
Sum of electronic and thermal Enthalpies -768.123073 Eh
Sum of electronic and thermal Free Energies -768.180100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2441 4.5429 0.9546 5.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3132 -112.1694 -108.4168 15.3409 0.6770 -1.4484

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