GENERAL INFO

Title: 000017040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11999
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: -593.321043432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0310 1.6515 0.3274 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4317 -75.7152 -80.2977 5.7172 1.4736 0.8547

JOB |

Energies

Energy Value Units
SCF Done: -593.321052361 Eh
Zero-point correction 0.210761 Eh
Thermal correction to Energy 0.224556 Eh
Thermal correction to Enthalpy 0.225500 Eh
Thermal correction to Gibbs Free Energy 0.169104 Eh
Sum of electronic and zero-point Energies -593.110291 Eh
Sum of electronic and thermal Energies -593.096497 Eh
Sum of electronic and thermal Enthalpies -593.095553 Eh
Sum of electronic and thermal Free Energies -593.151949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9337 -1.7394 -0.0064 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3134 -74.5800 -80.4568 -7.1009 -0.0307 -0.0138

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