GENERAL INFO

Title: 000293090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3
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: -899.177864609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0089 -0.7034 1.5393 1.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9705 -114.6222 -112.7533 -8.5198 -5.6938 4.6340

JOB |

Energies

Energy Value Units
SCF Done: -899.177839984 Eh
Zero-point correction 0.294018 Eh
Thermal correction to Energy 0.312419 Eh
Thermal correction to Enthalpy 0.313363 Eh
Thermal correction to Gibbs Free Energy 0.247038 Eh
Sum of electronic and zero-point Energies -898.883822 Eh
Sum of electronic and thermal Energies -898.865421 Eh
Sum of electronic and thermal Enthalpies -898.864477 Eh
Sum of electronic and thermal Free Energies -898.930802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9902 0.3500 1.6670 1.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5757 -109.0931 -117.9543 -10.4529 0.7159 2.0547

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