GENERAL INFO

Title: 000170056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102585
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: -593.295077552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3980 -2.2679 1.1947 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4628 -74.7591 -78.9209 9.8592 9.5143 -1.8799

JOB |

Energies

Energy Value Units
SCF Done: -593.295079768 Eh
Zero-point correction 0.211111 Eh
Thermal correction to Energy 0.223711 Eh
Thermal correction to Enthalpy 0.224655 Eh
Thermal correction to Gibbs Free Energy 0.168829 Eh
Sum of electronic and zero-point Energies -593.083968 Eh
Sum of electronic and thermal Energies -593.071369 Eh
Sum of electronic and thermal Enthalpies -593.070425 Eh
Sum of electronic and thermal Free Energies -593.126251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4197 2.3643 -0.9819 2.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4972 -75.4319 -78.4190 -0.7307 -13.8541 -2.5085

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