GENERAL INFO

Title: 000085576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -560.945001831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3578 4.7212 -0.3601 4.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2543 -86.8206 -81.3533 -23.3843 5.2024 1.7557

JOB |

Energies

Energy Value Units
SCF Done: -560.945006414 Eh
Zero-point correction 0.299755 Eh
Thermal correction to Energy 0.316676 Eh
Thermal correction to Enthalpy 0.317620 Eh
Thermal correction to Gibbs Free Energy 0.251470 Eh
Sum of electronic and zero-point Energies -560.645252 Eh
Sum of electronic and thermal Energies -560.628330 Eh
Sum of electronic and thermal Enthalpies -560.627386 Eh
Sum of electronic and thermal Free Energies -560.693536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2528 -4.7500 0.3618 4.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7711 -88.4292 -81.3243 24.4863 -5.2351 1.7923

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