GENERAL INFO

Title: 000004770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4717
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: -593.321183890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5029 -0.2124 2.4153 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2048 -72.2126 -77.4804 -1.0703 13.5519 0.5848

JOB |

Energies

Energy Value Units
SCF Done: -593.321197545 Eh
Zero-point correction 0.213372 Eh
Thermal correction to Energy 0.226354 Eh
Thermal correction to Enthalpy 0.227298 Eh
Thermal correction to Gibbs Free Energy 0.170711 Eh
Sum of electronic and zero-point Energies -593.107826 Eh
Sum of electronic and thermal Energies -593.094843 Eh
Sum of electronic and thermal Enthalpies -593.093899 Eh
Sum of electronic and thermal Free Energies -593.150486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 0.3947 2.3952 2.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8701 -72.2583 -77.6565 2.2542 12.9343 -0.7788

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