GENERAL INFO

Title: 000223424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131832
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: -555.470434530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6327 5.7012 2.7560 6.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4889 -69.5126 -67.5496 -8.3008 1.5895 -1.2961

JOB |

Energies

Energy Value Units
SCF Done: -555.470450335 Eh
Zero-point correction 0.220940 Eh
Thermal correction to Energy 0.233975 Eh
Thermal correction to Enthalpy 0.234920 Eh
Thermal correction to Gibbs Free Energy 0.181555 Eh
Sum of electronic and zero-point Energies -555.249510 Eh
Sum of electronic and thermal Energies -555.236475 Eh
Sum of electronic and thermal Enthalpies -555.235531 Eh
Sum of electronic and thermal Free Energies -555.288896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6581 5.9159 2.2516 6.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3569 -67.6605 -68.0974 -6.2342 3.5029 -1.0151

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