GENERAL INFO

Title: 000154759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97444
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: -1013.30811475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0541 -3.1125 -1.7231 3.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7589 -116.5718 -144.5220 -2.4338 4.8204 11.3585

JOB |

Energies

Energy Value Units
SCF Done: -1013.30811258 Eh
Zero-point correction 0.311445 Eh
Thermal correction to Energy 0.331909 Eh
Thermal correction to Enthalpy 0.332853 Eh
Thermal correction to Gibbs Free Energy 0.262085 Eh
Sum of electronic and zero-point Energies -1012.996668 Eh
Sum of electronic and thermal Energies -1012.976204 Eh
Sum of electronic and thermal Enthalpies -1012.975260 Eh
Sum of electronic and thermal Free Energies -1013.046027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 3.0925 1.7593 3.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9789 -117.0420 -144.2683 3.4211 -5.3911 11.3589

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