GENERAL INFO

Title: 000288831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO
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: -752.487212799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0649 2.9725 1.9046 4.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4576 -108.9975 -111.0509 -5.3161 -3.7724 -3.5973

JOB |

Energies

Energy Value Units
SCF Done: -752.487169368 Eh
Zero-point correction 0.357322 Eh
Thermal correction to Energy 0.374066 Eh
Thermal correction to Enthalpy 0.375010 Eh
Thermal correction to Gibbs Free Energy 0.310542 Eh
Sum of electronic and zero-point Energies -752.129847 Eh
Sum of electronic and thermal Energies -752.113103 Eh
Sum of electronic and thermal Enthalpies -752.112159 Eh
Sum of electronic and thermal Free Energies -752.176627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1255 2.8278 2.0524 4.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1710 -108.3612 -111.7623 -4.4123 -3.3155 -3.5801

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