GENERAL INFO

Title: 000129462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 3
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: -942.037164584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9802 3.7833 -1.2640 6.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4744 -121.8656 -132.7128 -5.9393 2.1997 3.0157

JOB |

Energies

Energy Value Units
SCF Done: -942.037306969 Eh
Zero-point correction 0.388465 Eh
Thermal correction to Energy 0.411047 Eh
Thermal correction to Enthalpy 0.411991 Eh
Thermal correction to Gibbs Free Energy 0.336907 Eh
Sum of electronic and zero-point Energies -941.648842 Eh
Sum of electronic and thermal Energies -941.626260 Eh
Sum of electronic and thermal Enthalpies -941.625316 Eh
Sum of electronic and thermal Free Energies -941.700400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1702 4.6190 1.4087 6.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7099 -124.3702 -132.8121 5.2386 1.1006 -3.6558

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