GENERAL INFO

Title: 000022446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19110
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: -479.035313212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0110 -2.4554 0.0530 5.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8011 -62.1694 -60.2716 -5.9451 0.6616 0.1130

JOB |

Energies

Energy Value Units
SCF Done: -479.035288397 Eh
Zero-point correction 0.191746 Eh
Thermal correction to Energy 0.203839 Eh
Thermal correction to Enthalpy 0.204784 Eh
Thermal correction to Gibbs Free Energy 0.151644 Eh
Sum of electronic and zero-point Energies -478.843542 Eh
Sum of electronic and thermal Energies -478.831449 Eh
Sum of electronic and thermal Enthalpies -478.830505 Eh
Sum of electronic and thermal Free Energies -478.883645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9671 2.4327 0.7425 5.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4380 -62.3296 -60.3523 6.3731 1.1804 -0.4379

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