GENERAL INFO

Title: 000000988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 5
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: -783.089804279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3541 2.3300 0.6527 6.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6258 -91.6870 -95.0422 -1.7440 2.7234 1.5105

JOB |

Energies

Energy Value Units
SCF Done: -783.089843147 Eh
Zero-point correction 0.261924 Eh
Thermal correction to Energy 0.279308 Eh
Thermal correction to Enthalpy 0.280253 Eh
Thermal correction to Gibbs Free Energy 0.215613 Eh
Sum of electronic and zero-point Energies -782.827919 Eh
Sum of electronic and thermal Energies -782.810535 Eh
Sum of electronic and thermal Enthalpies -782.809591 Eh
Sum of electronic and thermal Free Energies -782.874230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4475 -2.1227 -0.3895 6.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0046 -91.7008 -95.3125 1.4422 -3.0394 1.1681

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