GENERAL INFO

Title: 000102530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.303094128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6227 0.1275 1.7452 1.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8743 -65.0635 -82.2645 -1.1291 -4.8399 -3.2727

JOB |

Energies

Energy Value Units
SCF Done: -593.303092345 Eh
Zero-point correction 0.212295 Eh
Thermal correction to Energy 0.225276 Eh
Thermal correction to Enthalpy 0.226220 Eh
Thermal correction to Gibbs Free Energy 0.170616 Eh
Sum of electronic and zero-point Energies -593.090797 Eh
Sum of electronic and thermal Energies -593.077817 Eh
Sum of electronic and thermal Enthalpies -593.076872 Eh
Sum of electronic and thermal Free Energies -593.132476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6232 -0.1428 1.7438 1.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1039 -65.0476 -82.3664 -1.0002 4.5550 3.2133

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