GENERAL INFO

Title: 000185656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.709044899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7623 -1.2040 -0.3552 3.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1160 -88.6579 -88.5284 -16.0215 -2.2393 0.4019

JOB |

Energies

Energy Value Units
SCF Done: -707.709063995 Eh
Zero-point correction 0.242567 Eh
Thermal correction to Energy 0.259102 Eh
Thermal correction to Enthalpy 0.260047 Eh
Thermal correction to Gibbs Free Energy 0.197132 Eh
Sum of electronic and zero-point Energies -707.466497 Eh
Sum of electronic and thermal Energies -707.449962 Eh
Sum of electronic and thermal Enthalpies -707.449017 Eh
Sum of electronic and thermal Free Energies -707.511932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6062 -1.5531 -0.0382 3.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6729 -84.8316 -88.6907 -16.8450 1.5750 0.1545

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