GENERAL INFO

Title: 000095970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -897.185305345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2753 1.8024 2.9447 5.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7234 -111.4496 -102.8472 1.5540 -8.2728 0.2596

JOB |

Energies

Energy Value Units
SCF Done: -897.185307719 Eh
Zero-point correction 0.278176 Eh
Thermal correction to Energy 0.298389 Eh
Thermal correction to Enthalpy 0.299333 Eh
Thermal correction to Gibbs Free Energy 0.227812 Eh
Sum of electronic and zero-point Energies -896.907132 Eh
Sum of electronic and thermal Energies -896.886919 Eh
Sum of electronic and thermal Enthalpies -896.885975 Eh
Sum of electronic and thermal Free Energies -896.957496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4799 1.8910 -2.5595 5.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6290 -111.6598 -102.5822 -0.0615 -8.4357 -1.1887

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