GENERAL INFO

Title: 000016240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.852513688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5554 2.5008 0.0343 2.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8029 -77.3912 -74.9089 -16.8245 -0.2719 0.0501

JOB |

Energies

Energy Value Units
SCF Done: -558.852514764 Eh
Zero-point correction 0.272847 Eh
Thermal correction to Energy 0.288309 Eh
Thermal correction to Enthalpy 0.289253 Eh
Thermal correction to Gibbs Free Energy 0.227876 Eh
Sum of electronic and zero-point Energies -558.579668 Eh
Sum of electronic and thermal Energies -558.564206 Eh
Sum of electronic and thermal Enthalpies -558.563261 Eh
Sum of electronic and thermal Free Energies -558.624639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 -2.5035 -0.0068 2.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7539 -77.6272 -74.9108 17.0352 0.0630 0.0246

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