GENERAL INFO

Title: 000223285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.648571425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1204 -0.8916 0.2740 1.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8294 -105.4172 -108.2146 4.6868 -5.3259 -5.0200

JOB |

Energies

Energy Value Units
SCF Done: -753.648583102 Eh
Zero-point correction 0.376264 Eh
Thermal correction to Energy 0.395159 Eh
Thermal correction to Enthalpy 0.396103 Eh
Thermal correction to Gibbs Free Energy 0.329584 Eh
Sum of electronic and zero-point Energies -753.272320 Eh
Sum of electronic and thermal Energies -753.253424 Eh
Sum of electronic and thermal Enthalpies -753.252480 Eh
Sum of electronic and thermal Free Energies -753.318999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1679 0.8591 -0.1502 1.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5389 -103.6782 -109.1789 -4.8195 4.5177 -4.8789

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