GENERAL INFO

Title: 000201719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.066506963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1587 1.0951 -1.6465 6.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9896 -65.3260 -69.5080 8.9331 5.7727 -3.8727

JOB |

Energies

Energy Value Units
SCF Done: -596.066513175 Eh
Zero-point correction 0.273522 Eh
Thermal correction to Energy 0.286473 Eh
Thermal correction to Enthalpy 0.287417 Eh
Thermal correction to Gibbs Free Energy 0.234177 Eh
Sum of electronic and zero-point Energies -595.792991 Eh
Sum of electronic and thermal Energies -595.780041 Eh
Sum of electronic and thermal Enthalpies -595.779096 Eh
Sum of electronic and thermal Free Energies -595.832336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0499 0.6890 1.7046 6.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0702 -66.1185 -70.0222 -7.7308 5.1683 4.3063

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