GENERAL INFO

Title: 000112047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -442.066382178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8272 4.0925 -1.0826 4.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3927 -65.2095 -59.1231 8.2591 -0.0632 2.7574

JOB |

Energies

Energy Value Units
SCF Done: -442.066378095 Eh
Zero-point correction 0.200987 Eh
Thermal correction to Energy 0.209567 Eh
Thermal correction to Enthalpy 0.210511 Eh
Thermal correction to Gibbs Free Energy 0.167804 Eh
Sum of electronic and zero-point Energies -441.865391 Eh
Sum of electronic and thermal Energies -441.856811 Eh
Sum of electronic and thermal Enthalpies -441.855867 Eh
Sum of electronic and thermal Free Energies -441.898575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6098 -4.1202 1.1213 4.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5787 -66.1635 -59.1607 -8.0729 0.0309 2.8030

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