GENERAL INFO

Title: 000061012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -596.844284178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0169 1.6817 2.1698 2.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8800 -81.2758 -83.6256 3.6293 2.1175 -2.7604

JOB |

Energies

Energy Value Units
SCF Done: -596.844267448 Eh
Zero-point correction 0.275372 Eh
Thermal correction to Energy 0.291762 Eh
Thermal correction to Enthalpy 0.292706 Eh
Thermal correction to Gibbs Free Energy 0.229227 Eh
Sum of electronic and zero-point Energies -596.568896 Eh
Sum of electronic and thermal Energies -596.552506 Eh
Sum of electronic and thermal Enthalpies -596.551562 Eh
Sum of electronic and thermal Free Energies -596.615040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0176 1.7204 -2.1387 2.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0512 -81.7531 -83.4426 -3.7068 2.5609 2.9002

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