GENERAL INFO

Title: 000151705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -882.537001326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0000 -0.9168 0.2184 1.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7211 -111.5321 -128.2191 4.0733 0.5998 -3.7008

JOB |

Energies

Energy Value Units
SCF Done: -882.536970767 Eh
Zero-point correction 0.358304 Eh
Thermal correction to Energy 0.378027 Eh
Thermal correction to Enthalpy 0.378971 Eh
Thermal correction to Gibbs Free Energy 0.309828 Eh
Sum of electronic and zero-point Energies -882.178666 Eh
Sum of electronic and thermal Energies -882.158944 Eh
Sum of electronic and thermal Enthalpies -882.158000 Eh
Sum of electronic and thermal Free Energies -882.227143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0133 -0.8832 0.2820 1.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0108 -111.5394 -127.9605 4.4219 1.6803 -3.7616

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