GENERAL INFO

Title: 000047457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -481.317204791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4765 -0.5477 1.7756 4.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6859 -66.3368 -62.3697 1.6443 -6.2690 1.1951

JOB |

Energies

Energy Value Units
SCF Done: -481.317152481 Eh
Zero-point correction 0.228304 Eh
Thermal correction to Energy 0.238264 Eh
Thermal correction to Enthalpy 0.239208 Eh
Thermal correction to Gibbs Free Energy 0.193237 Eh
Sum of electronic and zero-point Energies -481.088848 Eh
Sum of electronic and thermal Energies -481.078889 Eh
Sum of electronic and thermal Enthalpies -481.077944 Eh
Sum of electronic and thermal Free Energies -481.123916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4654 -0.4368 1.8343 4.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0880 -66.1621 -62.6778 1.2940 -6.6603 1.4933

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