GENERAL INFO

Title: 000089972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 3
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: -668.438988934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1751 3.7862 0.5325 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3008 -76.6359 -85.5581 -15.6296 -0.8293 0.5833

JOB |

Energies

Energy Value Units
SCF Done: -668.438974692 Eh
Zero-point correction 0.215104 Eh
Thermal correction to Energy 0.228896 Eh
Thermal correction to Enthalpy 0.229840 Eh
Thermal correction to Gibbs Free Energy 0.174468 Eh
Sum of electronic and zero-point Energies -668.223870 Eh
Sum of electronic and thermal Energies -668.210079 Eh
Sum of electronic and thermal Enthalpies -668.209135 Eh
Sum of electronic and thermal Free Energies -668.264507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3556 3.7627 0.0437 3.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4181 -74.9936 -85.6411 -15.4167 -0.0123 -0.0390

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