GENERAL INFO

Title: 000189099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 3
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: -555.448832527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0300 -3.4830 0.7659 4.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2255 -72.1465 -69.6478 6.9565 -2.5751 -6.1673

JOB |

Energies

Energy Value Units
SCF Done: -555.448729077 Eh
Zero-point correction 0.219391 Eh
Thermal correction to Energy 0.232361 Eh
Thermal correction to Enthalpy 0.233306 Eh
Thermal correction to Gibbs Free Energy 0.180809 Eh
Sum of electronic and zero-point Energies -555.229338 Eh
Sum of electronic and thermal Energies -555.216368 Eh
Sum of electronic and thermal Enthalpies -555.215423 Eh
Sum of electronic and thermal Free Energies -555.267920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8157 -3.6708 0.7032 4.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0441 -70.6269 -69.9188 7.7574 -2.1145 -6.3199

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