GENERAL INFO

Title: 000121212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 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: -858.520763465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4389 -1.3644 -1.4625 3.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3427 -117.7727 -115.9056 5.8300 -0.9659 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -858.520818541 Eh
Zero-point correction 0.313971 Eh
Thermal correction to Energy 0.332554 Eh
Thermal correction to Enthalpy 0.333498 Eh
Thermal correction to Gibbs Free Energy 0.264926 Eh
Sum of electronic and zero-point Energies -858.206848 Eh
Sum of electronic and thermal Energies -858.188265 Eh
Sum of electronic and thermal Enthalpies -858.187320 Eh
Sum of electronic and thermal Free Energies -858.255893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4540 -0.9697 1.7201 3.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5727 -117.8026 -116.0392 -5.7901 0.6501 0.3980

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