GENERAL INFO

Title: 000066192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39580
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: -444.441236048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4516 3.6129 -1.2083 4.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4497 -67.4723 -63.5843 -0.4263 0.6934 1.5089

JOB |

Energies

Energy Value Units
SCF Done: -444.441219546 Eh
Zero-point correction 0.239513 Eh
Thermal correction to Energy 0.252572 Eh
Thermal correction to Enthalpy 0.253516 Eh
Thermal correction to Gibbs Free Energy 0.199310 Eh
Sum of electronic and zero-point Energies -444.201707 Eh
Sum of electronic and thermal Energies -444.188647 Eh
Sum of electronic and thermal Enthalpies -444.187703 Eh
Sum of electronic and thermal Free Energies -444.241910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4234 3.5574 1.3924 4.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4222 -67.5760 -63.8479 0.3654 0.7128 -1.8728

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