GENERAL INFO

Title: 000208050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -864.187495847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9754 -0.3889 2.2040 2.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3186 -113.9292 -116.9005 1.0506 -1.7646 0.4101

JOB |

Energies

Energy Value Units
SCF Done: -864.187531621 Eh
Zero-point correction 0.326239 Eh
Thermal correction to Energy 0.344843 Eh
Thermal correction to Enthalpy 0.345788 Eh
Thermal correction to Gibbs Free Energy 0.275850 Eh
Sum of electronic and zero-point Energies -863.861293 Eh
Sum of electronic and thermal Energies -863.842688 Eh
Sum of electronic and thermal Enthalpies -863.841744 Eh
Sum of electronic and thermal Free Energies -863.911681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9767 0.1214 2.2350 2.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8835 -114.2006 -117.0265 1.2828 1.9397 -0.4448

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