GENERAL INFO

Title: 000213992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128179
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: -705.296764161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5733 -6.4371 0.2561 8.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8434 -73.2093 -90.8557 -0.3876 -0.2945 -0.2145

JOB |

Energies

Energy Value Units
SCF Done: -705.296759107 Eh
Zero-point correction 0.199988 Eh
Thermal correction to Energy 0.213548 Eh
Thermal correction to Enthalpy 0.214493 Eh
Thermal correction to Gibbs Free Energy 0.159238 Eh
Sum of electronic and zero-point Energies -705.096772 Eh
Sum of electronic and thermal Energies -705.083211 Eh
Sum of electronic and thermal Enthalpies -705.082266 Eh
Sum of electronic and thermal Free Energies -705.137521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6456 6.3789 0.0017 8.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3784 -73.7294 -90.8473 -0.6975 -0.0483 0.0129

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