GENERAL INFO

Title: 000078448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53098
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: -519.316950943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1704 -1.3222 1.8860 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1857 -71.7465 -74.7889 -1.4322 11.0419 -1.5336

JOB |

Energies

Energy Value Units
SCF Done: -519.316957918 Eh
Zero-point correction 0.230564 Eh
Thermal correction to Energy 0.243208 Eh
Thermal correction to Enthalpy 0.244152 Eh
Thermal correction to Gibbs Free Energy 0.189684 Eh
Sum of electronic and zero-point Energies -519.086394 Eh
Sum of electronic and thermal Energies -519.073750 Eh
Sum of electronic and thermal Enthalpies -519.072806 Eh
Sum of electronic and thermal Free Energies -519.127274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0830 -2.3229 0.3277 2.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0767 -71.0493 -75.2468 -8.7487 6.0679 1.6602

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