GENERAL INFO

Title: 000005032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2956
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: -519.330715149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 0.9845 2.6289 3.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6352 -69.5975 -79.1633 -2.0362 -0.9683 0.3088

JOB |

Energies

Energy Value Units
SCF Done: -519.330713792 Eh
Zero-point correction 0.230266 Eh
Thermal correction to Energy 0.242553 Eh
Thermal correction to Enthalpy 0.243497 Eh
Thermal correction to Gibbs Free Energy 0.191504 Eh
Sum of electronic and zero-point Energies -519.100448 Eh
Sum of electronic and thermal Energies -519.088161 Eh
Sum of electronic and thermal Enthalpies -519.087217 Eh
Sum of electronic and thermal Free Energies -519.139210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4112 2.1344 1.9548 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3710 -71.4645 -76.9084 -2.2015 -0.7456 -3.6135

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