GENERAL INFO

Title: 000090075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -938.389005193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9277 1.1965 1.1625 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9296 -104.7908 -118.3710 -1.2893 -8.1324 0.3371

JOB |

Energies

Energy Value Units
SCF Done: -938.389024502 Eh
Zero-point correction 0.323404 Eh
Thermal correction to Energy 0.342880 Eh
Thermal correction to Enthalpy 0.343824 Eh
Thermal correction to Gibbs Free Energy 0.275433 Eh
Sum of electronic and zero-point Energies -938.065620 Eh
Sum of electronic and thermal Energies -938.046145 Eh
Sum of electronic and thermal Enthalpies -938.045201 Eh
Sum of electronic and thermal Free Energies -938.113591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9923 -1.1098 1.1402 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5759 -105.3009 -118.3171 -4.3736 7.3026 1.1202

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