GENERAL INFO

Title: 000146360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78709
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: -442.032270553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1313 -3.5208 -0.9723 4.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2946 -59.0500 -64.4203 14.1906 3.0306 1.2605

JOB |

Energies

Energy Value Units
SCF Done: -442.032262604 Eh
Zero-point correction 0.194280 Eh
Thermal correction to Energy 0.206213 Eh
Thermal correction to Enthalpy 0.207157 Eh
Thermal correction to Gibbs Free Energy 0.156024 Eh
Sum of electronic and zero-point Energies -441.837982 Eh
Sum of electronic and thermal Energies -441.826050 Eh
Sum of electronic and thermal Enthalpies -441.825106 Eh
Sum of electronic and thermal Free Energies -441.876239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0451 3.5714 -0.9726 4.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8982 -60.3243 -64.3750 14.3945 -3.2436 -1.2059

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