GENERAL INFO

Title: 000036051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 N 1 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: -871.634265795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4195 0.0030 -2.5309 2.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5507 -120.7071 -132.8320 4.0194 4.8701 -1.6696

JOB |

Energies

Energy Value Units
SCF Done: -871.634317633 Eh
Zero-point correction 0.475143 Eh
Thermal correction to Energy 0.498876 Eh
Thermal correction to Enthalpy 0.499820 Eh
Thermal correction to Gibbs Free Energy 0.420472 Eh
Sum of electronic and zero-point Energies -871.159174 Eh
Sum of electronic and thermal Energies -871.135442 Eh
Sum of electronic and thermal Enthalpies -871.134498 Eh
Sum of electronic and thermal Free Energies -871.213845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3840 0.0453 -2.5501 2.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4855 -120.7184 -132.9317 4.1668 -4.6045 2.0624

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