GENERAL INFO

Title: 000100028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82327
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: -519.350792101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6094 2.8904 0.2792 3.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6850 -63.8670 -74.4445 -9.2064 -1.4950 2.7773

JOB |

Energies

Energy Value Units
SCF Done: -519.350785943 Eh
Zero-point correction 0.229617 Eh
Thermal correction to Energy 0.242429 Eh
Thermal correction to Enthalpy 0.243373 Eh
Thermal correction to Gibbs Free Energy 0.190482 Eh
Sum of electronic and zero-point Energies -519.121169 Eh
Sum of electronic and thermal Energies -519.108357 Eh
Sum of electronic and thermal Enthalpies -519.107413 Eh
Sum of electronic and thermal Free Energies -519.160304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 2.8809 0.5997 3.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3402 -65.2899 -73.7440 -9.4796 -2.6697 3.6946

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