GENERAL INFO

Title: 000121050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92680
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: -519.324424927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2798 1.1363 -0.4617 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3661 -69.9638 -75.1132 3.4954 -0.2744 0.5157

JOB |

Energies

Energy Value Units
SCF Done: -519.324385209 Eh
Zero-point correction 0.228148 Eh
Thermal correction to Energy 0.241127 Eh
Thermal correction to Enthalpy 0.242071 Eh
Thermal correction to Gibbs Free Energy 0.189057 Eh
Sum of electronic and zero-point Energies -519.096237 Eh
Sum of electronic and thermal Energies -519.083258 Eh
Sum of electronic and thermal Enthalpies -519.082314 Eh
Sum of electronic and thermal Free Energies -519.135328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3084 -1.0261 0.6153 1.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9736 -70.3463 -75.2036 -3.0022 0.9719 0.0133

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