GENERAL INFO

Title: 000098046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62206
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: -707.700994030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1831 -4.8677 -0.1097 6.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5554 -83.1447 -92.4177 -4.0870 -2.8596 -1.9582

JOB |

Energies

Energy Value Units
SCF Done: -707.701000289 Eh
Zero-point correction 0.243505 Eh
Thermal correction to Energy 0.259044 Eh
Thermal correction to Enthalpy 0.259989 Eh
Thermal correction to Gibbs Free Energy 0.199588 Eh
Sum of electronic and zero-point Energies -707.457495 Eh
Sum of electronic and thermal Energies -707.441956 Eh
Sum of electronic and thermal Enthalpies -707.441012 Eh
Sum of electronic and thermal Free Energies -707.501412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1227 4.9175 -0.1602 6.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3765 -83.7531 -92.0913 4.3567 2.8794 -2.2375

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