GENERAL INFO

Title: 000050938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 1
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: -790.514707150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -2.8074 -0.9143 2.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8508 -118.2780 -115.6706 4.3719 1.9673 -1.5350

JOB |

Energies

Energy Value Units
SCF Done: -790.514769812 Eh
Zero-point correction 0.362993 Eh
Thermal correction to Energy 0.380424 Eh
Thermal correction to Enthalpy 0.381368 Eh
Thermal correction to Gibbs Free Energy 0.316414 Eh
Sum of electronic and zero-point Energies -790.151777 Eh
Sum of electronic and thermal Energies -790.134346 Eh
Sum of electronic and thermal Enthalpies -790.133402 Eh
Sum of electronic and thermal Free Energies -790.198355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 2.9078 0.5143 2.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7408 -118.9179 -115.2861 -4.9518 -1.2621 -1.0797

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