GENERAL INFO

Title: 000046644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30996
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: -957.788474138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1499 -2.4978 -1.6623 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9090 -116.0873 -129.2623 -8.6854 -4.7917 2.1919

JOB |

Energies

Energy Value Units
SCF Done: -957.788438277 Eh
Zero-point correction 0.361931 Eh
Thermal correction to Energy 0.382969 Eh
Thermal correction to Enthalpy 0.383913 Eh
Thermal correction to Gibbs Free Energy 0.308887 Eh
Sum of electronic and zero-point Energies -957.426507 Eh
Sum of electronic and thermal Energies -957.405469 Eh
Sum of electronic and thermal Enthalpies -957.404525 Eh
Sum of electronic and thermal Free Energies -957.479551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3270 2.4945 1.2788 4.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1504 -116.3050 -130.0343 8.9033 3.1121 0.3631

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