GENERAL INFO

Title: 000007028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.320357173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 -0.6352 0.9491 1.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9627 -72.2258 -70.2649 -4.5498 2.6122 -2.1184

JOB |

Energies

Energy Value Units
SCF Done: -519.320296159 Eh
Zero-point correction 0.229990 Eh
Thermal correction to Energy 0.242404 Eh
Thermal correction to Enthalpy 0.243349 Eh
Thermal correction to Gibbs Free Energy 0.191200 Eh
Sum of electronic and zero-point Energies -519.090306 Eh
Sum of electronic and thermal Energies -519.077892 Eh
Sum of electronic and thermal Enthalpies -519.076947 Eh
Sum of electronic and thermal Free Energies -519.129097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0304 -0.6230 -0.9579 1.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2401 -72.8072 -70.3492 4.0895 2.5187 1.8163

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