GENERAL INFO

Title: 000233078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3
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: -976.507809691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.3979 -1.6771 1.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7849 -115.4840 -134.7074 0.3653 0.8846 1.5827

JOB |

Energies

Energy Value Units
SCF Done: -976.507752613 Eh
Zero-point correction 0.330252 Eh
Thermal correction to Energy 0.350769 Eh
Thermal correction to Enthalpy 0.351713 Eh
Thermal correction to Gibbs Free Energy 0.278010 Eh
Sum of electronic and zero-point Energies -976.177501 Eh
Sum of electronic and thermal Energies -976.156984 Eh
Sum of electronic and thermal Enthalpies -976.156040 Eh
Sum of electronic and thermal Free Energies -976.229742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0711 -0.6757 1.5840 1.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8636 -115.5148 -134.9230 -0.4823 1.3012 1.7688

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