GENERAL INFO

Title: 000270601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172728
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: -444.404747168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1178 -1.0720 0.5329 1.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6594 -59.9028 -66.6115 -3.9346 4.8753 3.6617

JOB |

Energies

Energy Value Units
SCF Done: -444.404704264 Eh
Zero-point correction 0.240773 Eh
Thermal correction to Energy 0.252619 Eh
Thermal correction to Enthalpy 0.253563 Eh
Thermal correction to Gibbs Free Energy 0.202150 Eh
Sum of electronic and zero-point Energies -444.163932 Eh
Sum of electronic and thermal Energies -444.152085 Eh
Sum of electronic and thermal Enthalpies -444.151141 Eh
Sum of electronic and thermal Free Energies -444.202554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0428 0.9956 -0.6734 1.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0041 -59.5157 -67.7022 3.2977 -5.0190 3.0326

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