GENERAL INFO

Title: 000124542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -789.575899086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9868 0.4428 1.2823 2.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6872 -105.7547 -114.2607 -1.0576 -2.7255 1.5981

JOB |

Energies

Energy Value Units
SCF Done: -789.575905652 Eh
Zero-point correction 0.349711 Eh
Thermal correction to Energy 0.369080 Eh
Thermal correction to Enthalpy 0.370024 Eh
Thermal correction to Gibbs Free Energy 0.300761 Eh
Sum of electronic and zero-point Energies -789.226194 Eh
Sum of electronic and thermal Energies -789.206826 Eh
Sum of electronic and thermal Enthalpies -789.205882 Eh
Sum of electronic and thermal Free Energies -789.275145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0092 0.7219 -1.1077 2.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8675 -105.2784 -114.6508 1.9662 -1.6340 0.1905

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