GENERAL INFO

Title: 000062408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 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: -751.171263169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5526 -0.9363 0.0095 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1069 -105.6685 -107.5733 -6.5579 -8.6404 -0.3743

JOB |

Energies

Energy Value Units
SCF Done: -751.171323389 Eh
Zero-point correction 0.337916 Eh
Thermal correction to Energy 0.352398 Eh
Thermal correction to Enthalpy 0.353343 Eh
Thermal correction to Gibbs Free Energy 0.298527 Eh
Sum of electronic and zero-point Energies -750.833408 Eh
Sum of electronic and thermal Energies -750.818925 Eh
Sum of electronic and thermal Enthalpies -750.817981 Eh
Sum of electronic and thermal Free Energies -750.872797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5042 -1.0086 -0.0759 1.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2221 -104.9724 -107.9604 7.0053 -8.3537 0.1888

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