GENERAL INFO

Title: 000001551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -522.909135281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9332 2.5707 -2.1654 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8919 -79.4237 -76.6520 6.7996 -6.6155 3.1371

JOB |

Energies

Energy Value Units
SCF Done: -522.909151203 Eh
Zero-point correction 0.300929 Eh
Thermal correction to Energy 0.313952 Eh
Thermal correction to Enthalpy 0.314896 Eh
Thermal correction to Gibbs Free Energy 0.261919 Eh
Sum of electronic and zero-point Energies -522.608222 Eh
Sum of electronic and thermal Energies -522.595200 Eh
Sum of electronic and thermal Enthalpies -522.594255 Eh
Sum of electronic and thermal Free Energies -522.647232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9247 2.5096 2.2397 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0046 -79.3987 -76.6361 -6.5134 -6.7933 -3.1746

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