GENERAL INFO

Title: 000072768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -784.423671921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6195 1.1373 4.0940 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1252 -101.3544 -108.4981 -1.6679 1.1336 -2.2413

JOB |

Energies

Energy Value Units
SCF Done: -784.423664485 Eh
Zero-point correction 0.324338 Eh
Thermal correction to Energy 0.345053 Eh
Thermal correction to Enthalpy 0.345997 Eh
Thermal correction to Gibbs Free Energy 0.270734 Eh
Sum of electronic and zero-point Energies -784.099326 Eh
Sum of electronic and thermal Energies -784.078612 Eh
Sum of electronic and thermal Enthalpies -784.077668 Eh
Sum of electronic and thermal Free Energies -784.152930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6076 1.0484 4.1222 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2865 -101.2592 -108.9954 -1.8321 0.7879 -2.0635

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