GENERAL INFO

Title: 000131482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 4
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: -744.750569364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6286 -0.0434 -0.5259 1.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0264 -105.6201 -88.2143 -3.6933 -5.2086 2.0204

JOB |

Energies

Energy Value Units
SCF Done: -744.750570117 Eh
Zero-point correction 0.238789 Eh
Thermal correction to Energy 0.255002 Eh
Thermal correction to Enthalpy 0.255947 Eh
Thermal correction to Gibbs Free Energy 0.195244 Eh
Sum of electronic and zero-point Energies -744.511781 Eh
Sum of electronic and thermal Energies -744.495568 Eh
Sum of electronic and thermal Enthalpies -744.494623 Eh
Sum of electronic and thermal Free Energies -744.555326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6280 -0.0009 -0.5304 1.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1023 -105.8415 -87.8538 -2.9976 -5.7073 0.8248

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