GENERAL INFO

Title: 000017396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.419749106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0284 2.8820 3.3238 4.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0788 -130.5463 -128.9140 11.4030 5.1694 -10.5279

JOB |

Energies

Energy Value Units
SCF Done: -881.419709050 Eh
Zero-point correction 0.339398 Eh
Thermal correction to Energy 0.357796 Eh
Thermal correction to Enthalpy 0.358741 Eh
Thermal correction to Gibbs Free Energy 0.290696 Eh
Sum of electronic and zero-point Energies -881.080311 Eh
Sum of electronic and thermal Energies -881.061913 Eh
Sum of electronic and thermal Enthalpies -881.060968 Eh
Sum of electronic and thermal Free Energies -881.129013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3595 -2.9581 3.2365 4.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5967 -131.7118 -129.4298 11.0768 -4.9301 11.5874

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