GENERAL INFO

Title: 000181031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106391
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: -555.457354677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9206 -0.8184 -2.1433 2.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7805 -68.6653 -68.2982 3.2958 4.3878 -1.0546

JOB |

Energies

Energy Value Units
SCF Done: -555.457353560 Eh
Zero-point correction 0.219604 Eh
Thermal correction to Energy 0.233382 Eh
Thermal correction to Enthalpy 0.234326 Eh
Thermal correction to Gibbs Free Energy 0.178423 Eh
Sum of electronic and zero-point Energies -555.237749 Eh
Sum of electronic and thermal Energies -555.223972 Eh
Sum of electronic and thermal Enthalpies -555.223028 Eh
Sum of electronic and thermal Free Energies -555.278930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7814 1.1323 -2.1203 2.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5669 -67.8241 -68.1588 -1.2846 5.1855 1.0102

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