GENERAL INFO

Title: 000146970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78345
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: -442.005222941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6722 2.8750 -1.3396 4.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2305 -58.6996 -62.7141 -7.8819 0.1318 0.7740

JOB |

Energies

Energy Value Units
SCF Done: -442.005245883 Eh
Zero-point correction 0.195050 Eh
Thermal correction to Energy 0.205669 Eh
Thermal correction to Enthalpy 0.206613 Eh
Thermal correction to Gibbs Free Energy 0.159065 Eh
Sum of electronic and zero-point Energies -441.810196 Eh
Sum of electronic and thermal Energies -441.799577 Eh
Sum of electronic and thermal Enthalpies -441.798632 Eh
Sum of electronic and thermal Free Energies -441.846181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6933 3.0154 0.9236 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3357 -59.0519 -62.4615 8.1792 -0.7553 -0.3489

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