GENERAL INFO

Title: 000252515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO4
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: -707.829055668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4790 5.2744 -0.0363 5.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0791 -87.7381 -89.1896 -6.8609 0.3593 -0.2375

JOB |

Energies

Energy Value Units
SCF Done: -707.829050956 Eh
Zero-point correction 0.257175 Eh
Thermal correction to Energy 0.272756 Eh
Thermal correction to Enthalpy 0.273700 Eh
Thermal correction to Gibbs Free Energy 0.214068 Eh
Sum of electronic and zero-point Energies -707.571876 Eh
Sum of electronic and thermal Energies -707.556295 Eh
Sum of electronic and thermal Enthalpies -707.555351 Eh
Sum of electronic and thermal Free Energies -707.614983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6017 5.2384 -0.0016 5.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7106 -88.1603 -89.2001 -6.6657 -0.0073 -0.0050

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