GENERAL INFO

Title: 000239523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.289019344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3461 1.4648 -0.1706 1.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5998 -76.8151 -78.2974 -2.2151 -2.0988 1.5262

JOB |

Energies

Energy Value Units
SCF Done: -593.289017150 Eh
Zero-point correction 0.212639 Eh
Thermal correction to Energy 0.225644 Eh
Thermal correction to Enthalpy 0.226588 Eh
Thermal correction to Gibbs Free Energy 0.171313 Eh
Sum of electronic and zero-point Energies -593.076378 Eh
Sum of electronic and thermal Energies -593.063373 Eh
Sum of electronic and thermal Enthalpies -593.062429 Eh
Sum of electronic and thermal Free Energies -593.117704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3889 -1.1387 0.9201 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2670 -76.2328 -79.3149 2.8648 0.6412 0.1564

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