GENERAL INFO

Title: 000277939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177326
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: -593.303171609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2554 1.2544 -1.4456 2.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5192 -70.8350 -78.9919 6.1144 -0.2587 0.6427

JOB |

Energies

Energy Value Units
SCF Done: -593.303155508 Eh
Zero-point correction 0.212301 Eh
Thermal correction to Energy 0.225567 Eh
Thermal correction to Enthalpy 0.226512 Eh
Thermal correction to Gibbs Free Energy 0.170400 Eh
Sum of electronic and zero-point Energies -593.090854 Eh
Sum of electronic and thermal Energies -593.077588 Eh
Sum of electronic and thermal Enthalpies -593.076644 Eh
Sum of electronic and thermal Free Energies -593.132756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2686 -1.4612 1.2110 2.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8659 -70.4121 -78.8025 -6.0732 -1.1973 1.6615

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