GENERAL INFO

Title: 000023059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -729.599533664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4627 0.8636 1.4033 12.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1925 -68.9819 -97.2275 -18.0218 -3.4431 5.2388

JOB |

Energies

Energy Value Units
SCF Done: -729.599481234 Eh
Zero-point correction 0.328143 Eh
Thermal correction to Energy 0.345115 Eh
Thermal correction to Enthalpy 0.346059 Eh
Thermal correction to Gibbs Free Energy 0.283403 Eh
Sum of electronic and zero-point Energies -729.271338 Eh
Sum of electronic and thermal Energies -729.254366 Eh
Sum of electronic and thermal Enthalpies -729.253422 Eh
Sum of electronic and thermal Free Energies -729.316078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2272 1.3017 1.1602 11.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6703 -69.4381 -98.3193 -17.5318 -1.2421 1.6383

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