GENERAL INFO

Title: 000086230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53719
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: -593.317735982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9793 1.1380 3.6760 4.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5930 -77.9107 -71.9700 4.9418 1.7900 2.2476

JOB |

Energies

Energy Value Units
SCF Done: -593.317691719 Eh
Zero-point correction 0.212279 Eh
Thermal correction to Energy 0.224983 Eh
Thermal correction to Enthalpy 0.225927 Eh
Thermal correction to Gibbs Free Energy 0.173198 Eh
Sum of electronic and zero-point Energies -593.105412 Eh
Sum of electronic and thermal Energies -593.092708 Eh
Sum of electronic and thermal Enthalpies -593.091764 Eh
Sum of electronic and thermal Free Energies -593.144494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9402 1.9934 3.3145 4.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6378 -77.0746 -73.5358 4.9574 0.2056 3.1066

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