GENERAL INFO

Title: 000053713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35186
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: -942.059213147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4644 -0.9135 2.5090 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1484 -137.7931 -126.4948 14.9732 -9.2168 5.2981

JOB |

Energies

Energy Value Units
SCF Done: -942.058927109 Eh
Zero-point correction 0.395337 Eh
Thermal correction to Energy 0.414353 Eh
Thermal correction to Enthalpy 0.415297 Eh
Thermal correction to Gibbs Free Energy 0.347577 Eh
Sum of electronic and zero-point Energies -941.663590 Eh
Sum of electronic and thermal Energies -941.644574 Eh
Sum of electronic and thermal Enthalpies -941.643630 Eh
Sum of electronic and thermal Free Energies -941.711350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5286 -2.0210 1.7266 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1656 -139.7542 -124.6383 17.3683 -0.9838 -2.5755

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