GENERAL INFO

Title: 000075471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -483.669628020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3380 -0.3720 -0.1290 1.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0707 -76.3025 -68.7221 5.4921 -0.3305 -4.0036

JOB |

Energies

Energy Value Units
SCF Done: -483.669638770 Eh
Zero-point correction 0.267409 Eh
Thermal correction to Energy 0.280500 Eh
Thermal correction to Enthalpy 0.281445 Eh
Thermal correction to Gibbs Free Energy 0.230227 Eh
Sum of electronic and zero-point Energies -483.402230 Eh
Sum of electronic and thermal Energies -483.389138 Eh
Sum of electronic and thermal Enthalpies -483.388194 Eh
Sum of electronic and thermal Free Energies -483.439412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3318 -0.3933 0.1324 1.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8998 -76.3759 -68.8377 -5.3442 -0.3125 4.0981

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