GENERAL INFO

Title: 000071410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -746.922283137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4789 1.5346 4.6646 5.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3172 -97.6182 -94.1772 -1.3231 5.5123 -3.7085

JOB |

Energies

Energy Value Units
SCF Done: -746.922340425 Eh
Zero-point correction 0.273201 Eh
Thermal correction to Energy 0.288747 Eh
Thermal correction to Enthalpy 0.289691 Eh
Thermal correction to Gibbs Free Energy 0.230290 Eh
Sum of electronic and zero-point Energies -746.649140 Eh
Sum of electronic and thermal Energies -746.633594 Eh
Sum of electronic and thermal Enthalpies -746.632649 Eh
Sum of electronic and thermal Free Energies -746.692051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4149 -3.3625 -3.6212 5.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2020 -99.8775 -91.6881 -1.3970 -5.9568 -1.0174

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