GENERAL INFO

Title: 000275345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192014
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: -593.286177173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6078 1.9365 3.1169 4.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9972 -75.3721 -81.2475 8.7455 6.4533 -1.7507

JOB |

Energies

Energy Value Units
SCF Done: -593.286221481 Eh
Zero-point correction 0.211283 Eh
Thermal correction to Energy 0.224635 Eh
Thermal correction to Enthalpy 0.225580 Eh
Thermal correction to Gibbs Free Energy 0.171277 Eh
Sum of electronic and zero-point Energies -593.074938 Eh
Sum of electronic and thermal Energies -593.061586 Eh
Sum of electronic and thermal Enthalpies -593.060642 Eh
Sum of electronic and thermal Free Energies -593.114944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6272 -2.7438 2.4152 4.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7753 -76.6965 -80.4700 10.0986 -4.0095 3.3934

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