GENERAL INFO

Title: 000220088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128404
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: -593.302663736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4784 1.1650 1.0010 2.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4342 -70.4563 -81.0160 7.2453 5.1303 -2.2662

JOB |

Energies

Energy Value Units
SCF Done: -593.302665230 Eh
Zero-point correction 0.211897 Eh
Thermal correction to Energy 0.225132 Eh
Thermal correction to Enthalpy 0.226076 Eh
Thermal correction to Gibbs Free Energy 0.168304 Eh
Sum of electronic and zero-point Energies -593.090769 Eh
Sum of electronic and thermal Energies -593.077533 Eh
Sum of electronic and thermal Enthalpies -593.076589 Eh
Sum of electronic and thermal Free Energies -593.134361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4452 1.1820 1.0290 2.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1689 -70.2411 -80.6334 7.1066 5.1683 -1.9584

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