GENERAL INFO

Title: 000291110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.413507332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5157 -2.6055 2.1849 3.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3519 -62.3442 -63.6044 -7.5018 6.3716 1.7350

JOB |

Energies

Energy Value Units
SCF Done: -444.413546255 Eh
Zero-point correction 0.244693 Eh
Thermal correction to Energy 0.255163 Eh
Thermal correction to Enthalpy 0.256107 Eh
Thermal correction to Gibbs Free Energy 0.209839 Eh
Sum of electronic and zero-point Energies -444.168854 Eh
Sum of electronic and thermal Energies -444.158384 Eh
Sum of electronic and thermal Enthalpies -444.157439 Eh
Sum of electronic and thermal Free Energies -444.203707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4744 2.4822 2.3502 3.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9790 -62.3052 -63.7586 -7.0034 -6.6974 -1.6905

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