GENERAL INFO

Title: 000031330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20270
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: -790.416161773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0038 -1.1478 -0.1911 1.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1144 -110.4126 -114.3923 5.9427 8.2177 2.3982

JOB |

Energies

Energy Value Units
SCF Done: -790.416148764 Eh
Zero-point correction 0.364227 Eh
Thermal correction to Energy 0.380337 Eh
Thermal correction to Enthalpy 0.381281 Eh
Thermal correction to Gibbs Free Energy 0.323002 Eh
Sum of electronic and zero-point Energies -790.051922 Eh
Sum of electronic and thermal Energies -790.035812 Eh
Sum of electronic and thermal Enthalpies -790.034868 Eh
Sum of electronic and thermal Free Energies -790.093146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9331 -1.2105 0.1611 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5024 -109.5658 -114.6956 -6.1555 7.9361 -2.7635

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