GENERAL INFO

Title: 000135752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -791.649083932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6141 0.9693 -0.9458 2.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2271 -109.1574 -113.3287 4.8053 1.5555 -1.3454

JOB |

Energies

Energy Value Units
SCF Done: -791.649056639 Eh
Zero-point correction 0.380991 Eh
Thermal correction to Energy 0.400802 Eh
Thermal correction to Enthalpy 0.401746 Eh
Thermal correction to Gibbs Free Energy 0.331352 Eh
Sum of electronic and zero-point Energies -791.268066 Eh
Sum of electronic and thermal Energies -791.248255 Eh
Sum of electronic and thermal Enthalpies -791.247311 Eh
Sum of electronic and thermal Free Energies -791.317705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3410 -1.3077 0.9647 2.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0154 -107.2032 -113.4946 -4.6793 -1.7044 -0.9862

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