GENERAL INFO

Title: 000000589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -479.036580912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5243 1.8775 1.9530 15.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1721 -56.0264 -66.3278 -6.1439 -4.4908 -1.2014

JOB |

Energies

Energy Value Units
SCF Done: -479.036568875 Eh
Zero-point correction 0.192445 Eh
Thermal correction to Energy 0.204093 Eh
Thermal correction to Enthalpy 0.205037 Eh
Thermal correction to Gibbs Free Energy 0.155075 Eh
Sum of electronic and zero-point Energies -478.844124 Eh
Sum of electronic and thermal Energies -478.832476 Eh
Sum of electronic and thermal Enthalpies -478.831532 Eh
Sum of electronic and thermal Free Energies -478.881494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7107 -0.9863 -0.7332 15.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1622 -65.5687 -55.1175 -2.8134 -4.3464 -0.4971

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