GENERAL INFO

Title: 000110885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109034
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: -768.482645332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6139 1.8253 1.7943 3.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7482 -111.0378 -108.7080 -7.6259 -1.0006 -6.9925

JOB |

Energies

Energy Value Units
SCF Done: -768.482526635 Eh
Zero-point correction 0.341923 Eh
Thermal correction to Energy 0.359773 Eh
Thermal correction to Enthalpy 0.360718 Eh
Thermal correction to Gibbs Free Energy 0.294748 Eh
Sum of electronic and zero-point Energies -768.140604 Eh
Sum of electronic and thermal Energies -768.122753 Eh
Sum of electronic and thermal Enthalpies -768.121809 Eh
Sum of electronic and thermal Free Energies -768.187778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5390 -2.1098 1.5768 3.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3741 -113.0698 -107.2473 -7.0053 -0.3071 6.5463

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