GENERAL INFO

Title: 000007062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3120
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: -519.334053561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5033 0.6975 -0.1621 1.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3706 -71.8096 -77.5810 -2.9090 0.3197 -1.5014

JOB |

Energies

Energy Value Units
SCF Done: -519.334060436 Eh
Zero-point correction 0.229920 Eh
Thermal correction to Energy 0.242496 Eh
Thermal correction to Enthalpy 0.243440 Eh
Thermal correction to Gibbs Free Energy 0.191339 Eh
Sum of electronic and zero-point Energies -519.104140 Eh
Sum of electronic and thermal Energies -519.091564 Eh
Sum of electronic and thermal Enthalpies -519.090620 Eh
Sum of electronic and thermal Free Energies -519.142721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5208 -0.6479 -0.2005 1.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8669 -71.6970 -77.4679 -3.3289 -0.2253 1.7013

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