GENERAL INFO

Title: 000053841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35102
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: -957.805526748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1369 1.8650 -0.1325 1.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4562 -126.5879 -127.9573 5.3637 -2.0370 -7.0668

JOB |

Energies

Energy Value Units
SCF Done: -957.805510235 Eh
Zero-point correction 0.364751 Eh
Thermal correction to Energy 0.386124 Eh
Thermal correction to Enthalpy 0.387068 Eh
Thermal correction to Gibbs Free Energy 0.309128 Eh
Sum of electronic and zero-point Energies -957.440759 Eh
Sum of electronic and thermal Energies -957.419386 Eh
Sum of electronic and thermal Enthalpies -957.418442 Eh
Sum of electronic and thermal Free Energies -957.496383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1306 -1.7736 0.5927 1.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4239 -121.7479 -132.7621 5.8703 -0.2281 4.4714

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