GENERAL INFO

Title: 000081966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52591
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: -593.306900094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 2.7880 -2.5827 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1589 -77.3445 -80.9207 -6.1143 0.2388 5.5445

JOB |

Energies

Energy Value Units
SCF Done: -593.306888071 Eh
Zero-point correction 0.211676 Eh
Thermal correction to Energy 0.224930 Eh
Thermal correction to Enthalpy 0.225874 Eh
Thermal correction to Gibbs Free Energy 0.170003 Eh
Sum of electronic and zero-point Energies -593.095212 Eh
Sum of electronic and thermal Energies -593.081958 Eh
Sum of electronic and thermal Enthalpies -593.081014 Eh
Sum of electronic and thermal Free Energies -593.136885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2016 2.5647 -2.8273 4.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4678 -76.7094 -81.7838 -5.1181 0.5592 4.9872

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