GENERAL INFO

Title: 000230340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2
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: -519.600028425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 0.1372 -4.4518 4.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0732 -70.8025 -66.9556 -0.0130 -0.1820 -4.9510

JOB |

Energies

Energy Value Units
SCF Done: -519.600019710 Eh
Zero-point correction 0.243378 Eh
Thermal correction to Energy 0.257391 Eh
Thermal correction to Enthalpy 0.258336 Eh
Thermal correction to Gibbs Free Energy 0.202526 Eh
Sum of electronic and zero-point Energies -519.356642 Eh
Sum of electronic and thermal Energies -519.342628 Eh
Sum of electronic and thermal Enthalpies -519.341684 Eh
Sum of electronic and thermal Free Energies -519.397494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -0.0364 -4.4538 4.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0727 -71.1871 -66.6582 -0.0041 -0.0016 -5.1014

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