GENERAL INFO

Title: 000043051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29514
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: -593.305251806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6777 2.1336 -3.0566 3.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5451 -71.1071 -82.7165 7.2687 2.9499 9.2835

JOB |

Energies

Energy Value Units
SCF Done: -593.305219250 Eh
Zero-point correction 0.212111 Eh
Thermal correction to Energy 0.225347 Eh
Thermal correction to Enthalpy 0.226291 Eh
Thermal correction to Gibbs Free Energy 0.171293 Eh
Sum of electronic and zero-point Energies -593.093108 Eh
Sum of electronic and thermal Energies -593.079872 Eh
Sum of electronic and thermal Enthalpies -593.078928 Eh
Sum of electronic and thermal Free Energies -593.133927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3358 -2.3258 2.9721 3.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5241 -73.1732 -80.4434 -5.3025 -4.7949 8.0489

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