GENERAL INFO

Title: 000047647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31149
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: -957.767120902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2954 -0.3364 -0.2919 1.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3436 -126.3343 -128.2000 0.4626 0.8332 -2.6826

JOB |

Energies

Energy Value Units
SCF Done: -957.767151160 Eh
Zero-point correction 0.363105 Eh
Thermal correction to Energy 0.384908 Eh
Thermal correction to Enthalpy 0.385852 Eh
Thermal correction to Gibbs Free Energy 0.312653 Eh
Sum of electronic and zero-point Energies -957.404047 Eh
Sum of electronic and thermal Energies -957.382243 Eh
Sum of electronic and thermal Enthalpies -957.381299 Eh
Sum of electronic and thermal Free Energies -957.454498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2961 -0.2969 0.3310 1.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1899 -125.6215 -128.9300 -0.4418 0.7722 2.3180

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