GENERAL INFO

Title: 000120903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -710.964666246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 2.7838 0.6560 2.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4711 -104.7872 -88.2557 10.5306 0.8604 -0.6467

JOB |

Energies

Energy Value Units
SCF Done: -710.964668504 Eh
Zero-point correction 0.295381 Eh
Thermal correction to Energy 0.311679 Eh
Thermal correction to Enthalpy 0.312623 Eh
Thermal correction to Gibbs Free Energy 0.249975 Eh
Sum of electronic and zero-point Energies -710.669288 Eh
Sum of electronic and thermal Energies -710.652989 Eh
Sum of electronic and thermal Enthalpies -710.652045 Eh
Sum of electronic and thermal Free Energies -710.714693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4194 2.7726 0.5754 2.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4311 -107.2037 -88.2892 8.9348 0.6647 -0.6747

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