GENERAL INFO

Title: 000081897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52647
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: -593.303529363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4409 -5.1307 1.8415 5.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5410 -76.6808 -79.1028 3.0113 1.9194 -1.5833

JOB |

Energies

Energy Value Units
SCF Done: -593.303517445 Eh
Zero-point correction 0.212006 Eh
Thermal correction to Energy 0.225275 Eh
Thermal correction to Enthalpy 0.226219 Eh
Thermal correction to Gibbs Free Energy 0.170729 Eh
Sum of electronic and zero-point Energies -593.091511 Eh
Sum of electronic and thermal Energies -593.078243 Eh
Sum of electronic and thermal Enthalpies -593.077298 Eh
Sum of electronic and thermal Free Energies -593.132788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5333 -5.3095 -1.1174 5.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4267 -74.8651 -80.2714 1.4809 3.2012 -0.3105

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