GENERAL INFO

Title: 000270524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.602113269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7367 -4.1454 -3.8123 6.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2446 -87.3878 -87.4133 -5.1057 -7.6477 -3.1560

JOB |

Energies

Energy Value Units
SCF Done: -669.602111782 Eh
Zero-point correction 0.238414 Eh
Thermal correction to Energy 0.253102 Eh
Thermal correction to Enthalpy 0.254046 Eh
Thermal correction to Gibbs Free Energy 0.194586 Eh
Sum of electronic and zero-point Energies -669.363698 Eh
Sum of electronic and thermal Energies -669.349010 Eh
Sum of electronic and thermal Enthalpies -669.348066 Eh
Sum of electronic and thermal Free Energies -669.407526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1732 -5.2200 1.0099 6.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5444 -88.0746 -84.6041 -9.3349 2.2457 0.8416

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