GENERAL INFO

Title: 000245599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.337268670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 1.5839 0.1403 2.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1139 -96.6744 -83.4870 -9.1231 -0.2899 -0.2948

JOB |

Energies

Energy Value Units
SCF Done: -705.337267953 Eh
Zero-point correction 0.199395 Eh
Thermal correction to Energy 0.213113 Eh
Thermal correction to Enthalpy 0.214057 Eh
Thermal correction to Gibbs Free Energy 0.158056 Eh
Sum of electronic and zero-point Energies -705.137873 Eh
Sum of electronic and thermal Energies -705.124155 Eh
Sum of electronic and thermal Enthalpies -705.123211 Eh
Sum of electronic and thermal Free Energies -705.179212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2064 1.6082 0.0300 2.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5572 -97.0634 -83.4839 -8.6764 -0.1247 0.5590

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