GENERAL INFO

Title: 000162954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101115
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: -882.670460934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1795 -1.5934 -3.7230 4.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1270 -124.3831 -115.3771 -6.0803 -7.4052 -10.0811

JOB |

Energies

Energy Value Units
SCF Done: -882.670450273 Eh
Zero-point correction 0.359703 Eh
Thermal correction to Energy 0.380486 Eh
Thermal correction to Enthalpy 0.381430 Eh
Thermal correction to Gibbs Free Energy 0.306402 Eh
Sum of electronic and zero-point Energies -882.310747 Eh
Sum of electronic and thermal Energies -882.289965 Eh
Sum of electronic and thermal Enthalpies -882.289020 Eh
Sum of electronic and thermal Free Energies -882.364048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9633 1.7765 3.0355 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5894 -124.9022 -112.2754 8.1970 3.6991 -7.7008

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