GENERAL INFO

Title: 000007665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4210
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: -519.339185898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1305 -0.9318 0.0302 3.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8337 -63.1587 -77.7869 7.8306 -0.0181 -0.0441

JOB |

Energies

Energy Value Units
SCF Done: -519.339175266 Eh
Zero-point correction 0.229034 Eh
Thermal correction to Energy 0.242311 Eh
Thermal correction to Enthalpy 0.243255 Eh
Thermal correction to Gibbs Free Energy 0.188043 Eh
Sum of electronic and zero-point Energies -519.110141 Eh
Sum of electronic and thermal Energies -519.096864 Eh
Sum of electronic and thermal Enthalpies -519.095920 Eh
Sum of electronic and thermal Free Energies -519.151132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1227 -0.9572 -0.0344 3.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8493 -63.3282 -77.7861 -8.1594 0.0572 -0.1054

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