GENERAL INFO

Title: 000295090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO
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: -792.939428518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1629 -2.4211 2.5305 3.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8586 -113.3412 -119.5994 1.3548 1.4354 2.1545

JOB |

Energies

Energy Value Units
SCF Done: -792.939393991 Eh
Zero-point correction 0.400800 Eh
Thermal correction to Energy 0.422729 Eh
Thermal correction to Enthalpy 0.423673 Eh
Thermal correction to Gibbs Free Energy 0.346291 Eh
Sum of electronic and zero-point Energies -792.538594 Eh
Sum of electronic and thermal Energies -792.516665 Eh
Sum of electronic and thermal Enthalpies -792.515721 Eh
Sum of electronic and thermal Free Energies -792.593103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1391 2.1239 2.7858 3.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8054 -112.5854 -120.1798 2.0446 -0.5869 -1.2557

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