GENERAL INFO

Title: 000236510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.397614248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4046 0.2767 1.0434 1.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5369 -64.8584 -65.9794 -0.0224 -3.9891 -0.4836

JOB |

Energies

Energy Value Units
SCF Done: -518.397618564 Eh
Zero-point correction 0.224079 Eh
Thermal correction to Energy 0.235819 Eh
Thermal correction to Enthalpy 0.236763 Eh
Thermal correction to Gibbs Free Energy 0.187157 Eh
Sum of electronic and zero-point Energies -518.173539 Eh
Sum of electronic and thermal Energies -518.161800 Eh
Sum of electronic and thermal Enthalpies -518.160855 Eh
Sum of electronic and thermal Free Energies -518.210462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3972 -0.2874 -1.0433 1.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4962 -64.8790 -66.0465 0.0175 4.1083 -0.4505

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