GENERAL INFO

Title: 000054456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34773
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: -593.278853382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7835 0.0363 -0.7680 2.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8198 -59.4085 -82.1612 -3.7852 2.0245 3.2708

JOB |

Energies

Energy Value Units
SCF Done: -593.278851435 Eh
Zero-point correction 0.212935 Eh
Thermal correction to Energy 0.224958 Eh
Thermal correction to Enthalpy 0.225902 Eh
Thermal correction to Gibbs Free Energy 0.175878 Eh
Sum of electronic and zero-point Energies -593.065917 Eh
Sum of electronic and thermal Energies -593.053893 Eh
Sum of electronic and thermal Enthalpies -593.052949 Eh
Sum of electronic and thermal Free Energies -593.102973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7910 0.0352 0.7401 2.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0299 -59.4982 -82.1819 3.7775 1.8502 -3.5490

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