GENERAL INFO

Title: 000164663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100473
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: -441.985790224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9256 0.7911 2.8062 3.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8281 -56.0182 -64.2562 2.4090 3.2522 -0.9253

JOB |

Energies

Energy Value Units
SCF Done: -441.985791784 Eh
Zero-point correction 0.197242 Eh
Thermal correction to Energy 0.206888 Eh
Thermal correction to Enthalpy 0.207832 Eh
Thermal correction to Gibbs Free Energy 0.162032 Eh
Sum of electronic and zero-point Energies -441.788550 Eh
Sum of electronic and thermal Energies -441.778904 Eh
Sum of electronic and thermal Enthalpies -441.777960 Eh
Sum of electronic and thermal Free Energies -441.823759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8988 -0.6359 2.8537 3.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8666 -56.1610 -64.3363 2.0989 -3.3962 0.7789

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