GENERAL INFO

Title: 000226829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO3
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: -555.390472679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3860 -3.3686 0.0277 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1119 -71.5786 -69.1179 9.0858 -2.2853 4.6082

JOB |

Energies

Energy Value Units
SCF Done: -555.390493860 Eh
Zero-point correction 0.218161 Eh
Thermal correction to Energy 0.231763 Eh
Thermal correction to Enthalpy 0.232707 Eh
Thermal correction to Gibbs Free Energy 0.178188 Eh
Sum of electronic and zero-point Energies -555.172333 Eh
Sum of electronic and thermal Energies -555.158731 Eh
Sum of electronic and thermal Enthalpies -555.157786 Eh
Sum of electronic and thermal Free Energies -555.212306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2283 3.3820 -0.0853 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4430 -72.9120 -68.7011 9.2697 1.8373 -4.1470

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