GENERAL INFO

Title: 000014240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9463
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: -522.938153043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2080 3.8216 0.0516 4.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0822 -80.5754 -75.6489 11.1258 0.1328 -0.0966

JOB |

Energies

Energy Value Units
SCF Done: -522.938153500 Eh
Zero-point correction 0.295010 Eh
Thermal correction to Energy 0.311151 Eh
Thermal correction to Enthalpy 0.312095 Eh
Thermal correction to Gibbs Free Energy 0.249458 Eh
Sum of electronic and zero-point Energies -522.643144 Eh
Sum of electronic and thermal Energies -522.627003 Eh
Sum of electronic and thermal Enthalpies -522.626058 Eh
Sum of electronic and thermal Free Energies -522.688695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2425 3.8108 0.0096 4.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7377 -81.1131 -75.6472 11.1611 0.0240 -0.0092

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