GENERAL INFO

Title: 000143192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75801
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: -444.370991428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7044 -1.1705 0.0373 1.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0172 -62.6044 -64.7098 1.1805 -0.5665 -0.9727

JOB |

Energies

Energy Value Units
SCF Done: -444.370983505 Eh
Zero-point correction 0.240428 Eh
Thermal correction to Energy 0.251695 Eh
Thermal correction to Enthalpy 0.252639 Eh
Thermal correction to Gibbs Free Energy 0.204758 Eh
Sum of electronic and zero-point Energies -444.130555 Eh
Sum of electronic and thermal Energies -444.119288 Eh
Sum of electronic and thermal Enthalpies -444.118344 Eh
Sum of electronic and thermal Free Energies -444.166225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6984 1.1742 0.0380 1.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9442 -62.6121 -64.7686 1.1715 0.3831 0.8666

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