GENERAL INFO

Title: 000032906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.781219719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3792 2.8047 -1.6001 8.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9152 -56.9975 -55.6041 -4.2652 2.8395 1.9245

JOB |

Energies

Energy Value Units
SCF Done: -444.781236407 Eh
Zero-point correction 0.252630 Eh
Thermal correction to Energy 0.265735 Eh
Thermal correction to Enthalpy 0.266680 Eh
Thermal correction to Gibbs Free Energy 0.212174 Eh
Sum of electronic and zero-point Energies -444.528606 Eh
Sum of electronic and thermal Energies -444.515501 Eh
Sum of electronic and thermal Enthalpies -444.514557 Eh
Sum of electronic and thermal Free Energies -444.569062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0295 2.9240 0.1113 8.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5245 -58.3073 -54.2672 -6.2614 0.4249 -0.3528

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