GENERAL INFO

Title: 000276977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.100957170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7478 0.1306 0.7272 1.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3092 -75.7788 -76.8240 3.9289 -3.7721 -0.6863

JOB |

Energies

Energy Value Units
SCF Done: -524.100872871 Eh
Zero-point correction 0.317761 Eh
Thermal correction to Energy 0.334277 Eh
Thermal correction to Enthalpy 0.335221 Eh
Thermal correction to Gibbs Free Energy 0.271746 Eh
Sum of electronic and zero-point Energies -523.783112 Eh
Sum of electronic and thermal Energies -523.766596 Eh
Sum of electronic and thermal Enthalpies -523.765651 Eh
Sum of electronic and thermal Free Energies -523.829127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7448 -0.0268 0.7453 1.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1564 -76.7607 -76.8708 5.5131 -4.0876 -0.2875

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