GENERAL INFO

Title: 000276121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO3
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: -975.253636613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0093 6.2220 -2.4453 8.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5171 -122.6068 -132.3727 6.3977 -6.7162 -4.8506

JOB |

Energies

Energy Value Units
SCF Done: -975.253645820 Eh
Zero-point correction 0.306381 Eh
Thermal correction to Energy 0.326512 Eh
Thermal correction to Enthalpy 0.327456 Eh
Thermal correction to Gibbs Free Energy 0.256622 Eh
Sum of electronic and zero-point Energies -974.947265 Eh
Sum of electronic and thermal Energies -974.927134 Eh
Sum of electronic and thermal Enthalpies -974.926189 Eh
Sum of electronic and thermal Free Energies -974.997024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7485 6.9106 0.0074 8.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6058 -122.4809 -134.5907 -8.1659 0.1286 0.0012

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