GENERAL INFO

Title: 000034655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28008
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: -593.320001614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8956 0.3087 -1.0556 3.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9412 -77.1198 -76.5850 -2.2567 4.1174 0.2687

JOB |

Energies

Energy Value Units
SCF Done: -593.320004419 Eh
Zero-point correction 0.211768 Eh
Thermal correction to Energy 0.225102 Eh
Thermal correction to Enthalpy 0.226046 Eh
Thermal correction to Gibbs Free Energy 0.171147 Eh
Sum of electronic and zero-point Energies -593.108236 Eh
Sum of electronic and thermal Energies -593.094903 Eh
Sum of electronic and thermal Enthalpies -593.093959 Eh
Sum of electronic and thermal Free Energies -593.148857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9227 0.3373 0.9680 3.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5555 -77.2216 -76.2285 1.8299 4.5595 -0.3609

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