GENERAL INFO

Title: 000223627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131642
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: -753.611988086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4753 -0.1612 -0.0298 1.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8624 -108.0183 -110.8952 -2.0014 -1.5856 1.3348

JOB |

Energies

Energy Value Units
SCF Done: -753.611930089 Eh
Zero-point correction 0.371759 Eh
Thermal correction to Energy 0.392325 Eh
Thermal correction to Enthalpy 0.393269 Eh
Thermal correction to Gibbs Free Energy 0.323070 Eh
Sum of electronic and zero-point Energies -753.240171 Eh
Sum of electronic and thermal Energies -753.219605 Eh
Sum of electronic and thermal Enthalpies -753.218661 Eh
Sum of electronic and thermal Free Energies -753.288860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3893 0.5060 -0.1446 1.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4684 -108.0568 -111.1421 -2.0158 -0.6405 -0.8409

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