GENERAL INFO

Title: 000206874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2
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: -803.208172380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0154 1.5212 -3.8971 4.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7523 -111.8239 -96.3458 1.9222 -2.7562 -2.4206

JOB |

Energies

Energy Value Units
SCF Done: -803.208178678 Eh
Zero-point correction 0.296750 Eh
Thermal correction to Energy 0.314502 Eh
Thermal correction to Enthalpy 0.315446 Eh
Thermal correction to Gibbs Free Energy 0.250667 Eh
Sum of electronic and zero-point Energies -802.911429 Eh
Sum of electronic and thermal Energies -802.893677 Eh
Sum of electronic and thermal Enthalpies -802.892733 Eh
Sum of electronic and thermal Free Energies -802.957512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1474 4.0621 0.8460 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8361 -96.1983 -111.9704 2.8028 1.8603 -0.1543

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