GENERAL INFO

Title: 000050396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -788.278982266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5443 1.0857 -2.3159 2.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0493 -106.9253 -109.4930 -6.7069 -1.4528 6.2999

JOB |

Energies

Energy Value Units
SCF Done: -788.278965958 Eh
Zero-point correction 0.330084 Eh
Thermal correction to Energy 0.347327 Eh
Thermal correction to Enthalpy 0.348271 Eh
Thermal correction to Gibbs Free Energy 0.282000 Eh
Sum of electronic and zero-point Energies -787.948882 Eh
Sum of electronic and thermal Energies -787.931639 Eh
Sum of electronic and thermal Enthalpies -787.930695 Eh
Sum of electronic and thermal Free Energies -787.996966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5511 0.8655 2.4054 2.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9071 -106.0656 -110.5684 6.5128 -1.2071 -5.8638

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