GENERAL INFO

Title: 000110088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 N 1 O 1
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: -563.348156883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3336 -1.8703 -1.3489 2.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7068 -84.3917 -85.0014 -4.9536 -8.5874 -2.6072

JOB |

Energies

Energy Value Units
SCF Done: -563.348152971 Eh
Zero-point correction 0.345559 Eh
Thermal correction to Energy 0.363651 Eh
Thermal correction to Enthalpy 0.364595 Eh
Thermal correction to Gibbs Free Energy 0.296880 Eh
Sum of electronic and zero-point Energies -563.002594 Eh
Sum of electronic and thermal Energies -562.984502 Eh
Sum of electronic and thermal Enthalpies -562.983558 Eh
Sum of electronic and thermal Free Energies -563.051273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3501 1.8597 -1.3594 2.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6129 -84.4143 -85.1106 -4.7756 8.5395 2.6988

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