GENERAL INFO

Title: 000276488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.143267631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9841 0.3214 2.6846 5.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2148 -93.0223 -105.5542 -8.9721 -2.3967 -2.4947

JOB |

Energies

Energy Value Units
SCF Done: -749.143232060 Eh
Zero-point correction 0.305522 Eh
Thermal correction to Energy 0.320982 Eh
Thermal correction to Enthalpy 0.321926 Eh
Thermal correction to Gibbs Free Energy 0.263274 Eh
Sum of electronic and zero-point Energies -748.837710 Eh
Sum of electronic and thermal Energies -748.822250 Eh
Sum of electronic and thermal Enthalpies -748.821306 Eh
Sum of electronic and thermal Free Energies -748.879958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0316 0.5713 2.5511 5.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7132 -94.0438 -105.9352 -7.7090 -3.3415 -1.6347

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