GENERAL INFO

Title: 000089167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.362964043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2058 -1.4296 -0.6788 1.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1286 -71.3047 -66.9589 -4.6594 1.3009 0.4035

JOB |

Energies

Energy Value Units
SCF Done: -518.362973075 Eh
Zero-point correction 0.222925 Eh
Thermal correction to Energy 0.235452 Eh
Thermal correction to Enthalpy 0.236396 Eh
Thermal correction to Gibbs Free Energy 0.181323 Eh
Sum of electronic and zero-point Energies -518.140048 Eh
Sum of electronic and thermal Energies -518.127522 Eh
Sum of electronic and thermal Enthalpies -518.126577 Eh
Sum of electronic and thermal Free Energies -518.181650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2239 -1.4886 0.5294 1.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1232 -71.1432 -67.1226 4.5589 1.5931 -0.9006

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