GENERAL INFO

Title: 000055170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34341
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: -957.781493820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7248 -1.9374 1.4163 3.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3554 -118.6338 -131.2198 -4.5694 -5.4010 7.0280

JOB |

Energies

Energy Value Units
SCF Done: -957.781422087 Eh
Zero-point correction 0.362466 Eh
Thermal correction to Energy 0.383713 Eh
Thermal correction to Enthalpy 0.384657 Eh
Thermal correction to Gibbs Free Energy 0.308994 Eh
Sum of electronic and zero-point Energies -957.418957 Eh
Sum of electronic and thermal Energies -957.397709 Eh
Sum of electronic and thermal Enthalpies -957.396765 Eh
Sum of electronic and thermal Free Energies -957.472429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9030 2.6076 -1.6622 3.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4058 -121.2967 -132.4690 5.2681 6.2682 3.1754

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