GENERAL INFO

Title: 000275092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192202
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: -975.294560060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6360 -0.1286 -4.1980 4.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8326 -124.2146 -120.2448 -1.8938 -9.1431 -10.4542

JOB |

Energies

Energy Value Units
SCF Done: -975.294606365 Eh
Zero-point correction 0.306834 Eh
Thermal correction to Energy 0.326992 Eh
Thermal correction to Enthalpy 0.327936 Eh
Thermal correction to Gibbs Free Energy 0.253324 Eh
Sum of electronic and zero-point Energies -974.987772 Eh
Sum of electronic and thermal Energies -974.967614 Eh
Sum of electronic and thermal Enthalpies -974.966670 Eh
Sum of electronic and thermal Free Energies -975.041283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3573 -0.1063 4.3614 4.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3247 -122.8663 -123.0156 0.3673 8.6543 -10.5440

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