GENERAL INFO

Title: 000203376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -444.394106902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1762 1.1704 0.3350 1.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2020 -62.7050 -62.0593 3.6186 1.7986 5.1197

JOB |

Energies

Energy Value Units
SCF Done: -444.394053905 Eh
Zero-point correction 0.237776 Eh
Thermal correction to Energy 0.250554 Eh
Thermal correction to Enthalpy 0.251498 Eh
Thermal correction to Gibbs Free Energy 0.200824 Eh
Sum of electronic and zero-point Energies -444.156278 Eh
Sum of electronic and thermal Energies -444.143500 Eh
Sum of electronic and thermal Enthalpies -444.142556 Eh
Sum of electronic and thermal Free Energies -444.193230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1654 1.1988 0.2666 1.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1381 -62.2053 -62.6850 3.8163 1.4783 5.1959

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