GENERAL INFO

Title: 000273722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.505592696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2618 -1.8102 2.3404 6.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1354 -83.2482 -94.6311 8.5053 13.0673 2.3008

JOB |

Energies

Energy Value Units
SCF Done: -706.505587549 Eh
Zero-point correction 0.220335 Eh
Thermal correction to Energy 0.235508 Eh
Thermal correction to Enthalpy 0.236452 Eh
Thermal correction to Gibbs Free Energy 0.176324 Eh
Sum of electronic and zero-point Energies -706.285252 Eh
Sum of electronic and thermal Energies -706.270080 Eh
Sum of electronic and thermal Enthalpies -706.269135 Eh
Sum of electronic and thermal Free Energies -706.329264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2805 1.5670 -2.4709 6.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3945 -82.8205 -94.9371 -9.8150 -12.1250 1.7285

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