GENERAL INFO

Title: 000251911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154667
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: -669.618317513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2929 -1.9352 1.1221 3.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5019 -85.2510 -87.3631 2.7514 -4.3454 -0.5613

JOB |

Energies

Energy Value Units
SCF Done: -669.618404974 Eh
Zero-point correction 0.239152 Eh
Thermal correction to Energy 0.253052 Eh
Thermal correction to Enthalpy 0.253996 Eh
Thermal correction to Gibbs Free Energy 0.197873 Eh
Sum of electronic and zero-point Energies -669.379253 Eh
Sum of electronic and thermal Energies -669.365353 Eh
Sum of electronic and thermal Enthalpies -669.364409 Eh
Sum of electronic and thermal Free Energies -669.420532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3189 -1.6522 -1.4671 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2912 -86.0093 -87.3332 -3.3509 -3.8939 0.6714

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