GENERAL INFO

Title: 000116854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108738
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: -957.833290388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5010 -0.6426 1.1900 1.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9616 -123.9195 -122.2556 9.0460 -1.3922 -1.7051

JOB |

Energies

Energy Value Units
SCF Done: -957.833288610 Eh
Zero-point correction 0.362947 Eh
Thermal correction to Energy 0.384254 Eh
Thermal correction to Enthalpy 0.385198 Eh
Thermal correction to Gibbs Free Energy 0.310729 Eh
Sum of electronic and zero-point Energies -957.470341 Eh
Sum of electronic and thermal Energies -957.449035 Eh
Sum of electronic and thermal Enthalpies -957.448090 Eh
Sum of electronic and thermal Free Energies -957.522560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5121 -0.4955 1.2536 1.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9895 -124.3990 -122.0767 8.8460 -2.4437 -1.3819

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