GENERAL INFO

Title: 000152209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98915
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: -593.290300569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6729 -2.2294 -1.4465 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5107 -75.5382 -81.5119 9.7125 -4.8783 -2.0296

JOB |

Energies

Energy Value Units
SCF Done: -593.290340973 Eh
Zero-point correction 0.211284 Eh
Thermal correction to Energy 0.223800 Eh
Thermal correction to Enthalpy 0.224744 Eh
Thermal correction to Gibbs Free Energy 0.169838 Eh
Sum of electronic and zero-point Energies -593.079057 Eh
Sum of electronic and thermal Energies -593.066541 Eh
Sum of electronic and thermal Enthalpies -593.065597 Eh
Sum of electronic and thermal Free Energies -593.120503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6848 0.2241 2.6362 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8596 -76.9939 -79.9480 -9.9843 -5.1633 3.4248

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