GENERAL INFO

Title: 000110319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -803.166740065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4115 -1.4233 -2.0841 2.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9525 -132.2401 -101.1604 -15.9232 -1.3855 -4.1318

JOB |

Energies

Energy Value Units
SCF Done: -803.166794307 Eh
Zero-point correction 0.294379 Eh
Thermal correction to Energy 0.312316 Eh
Thermal correction to Enthalpy 0.313260 Eh
Thermal correction to Gibbs Free Energy 0.245410 Eh
Sum of electronic and zero-point Energies -802.872415 Eh
Sum of electronic and thermal Energies -802.854478 Eh
Sum of electronic and thermal Enthalpies -802.853534 Eh
Sum of electronic and thermal Free Energies -802.921384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1715 -1.6056 1.9822 2.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9227 -136.8409 -100.7163 12.3184 -0.3260 2.1154

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