GENERAL INFO

Title: 000117376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -957.799593360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2538 2.3359 3.1377 4.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1408 -120.8581 -129.0976 11.5054 14.2461 5.6607

JOB |

Energies

Energy Value Units
SCF Done: -957.799594448 Eh
Zero-point correction 0.365283 Eh
Thermal correction to Energy 0.386056 Eh
Thermal correction to Enthalpy 0.387000 Eh
Thermal correction to Gibbs Free Energy 0.312813 Eh
Sum of electronic and zero-point Energies -957.434311 Eh
Sum of electronic and thermal Energies -957.413539 Eh
Sum of electronic and thermal Enthalpies -957.412595 Eh
Sum of electronic and thermal Free Energies -957.486781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 2.6567 2.8608 4.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1422 -119.9906 -130.3494 13.1081 12.6423 4.4306

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