GENERAL INFO

Title: 000176589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1013.35924597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6868 1.6510 0.0196 4.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3588 -125.7222 -136.3206 -0.4538 -15.1451 1.8247

JOB |

Energies

Energy Value Units
SCF Done: -1013.35930697 Eh
Zero-point correction 0.315358 Eh
Thermal correction to Energy 0.334568 Eh
Thermal correction to Enthalpy 0.335512 Eh
Thermal correction to Gibbs Free Energy 0.269191 Eh
Sum of electronic and zero-point Energies -1013.043949 Eh
Sum of electronic and thermal Energies -1013.024739 Eh
Sum of electronic and thermal Enthalpies -1013.023794 Eh
Sum of electronic and thermal Free Energies -1013.090116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8244 1.2867 0.1840 4.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4387 -125.8143 -135.1785 -2.0047 -14.8021 0.5181

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