GENERAL INFO

Title: 000041511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -935.944270641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2029 1.5718 0.9015 2.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2831 -131.8190 -118.3835 5.1207 2.2028 7.4607

JOB |

Energies

Energy Value Units
SCF Done: -935.944211016 Eh
Zero-point correction 0.277170 Eh
Thermal correction to Energy 0.295732 Eh
Thermal correction to Enthalpy 0.296676 Eh
Thermal correction to Gibbs Free Energy 0.228681 Eh
Sum of electronic and zero-point Energies -935.667041 Eh
Sum of electronic and thermal Energies -935.648479 Eh
Sum of electronic and thermal Enthalpies -935.647535 Eh
Sum of electronic and thermal Free Energies -935.715530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1952 -1.7382 -0.5278 2.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3721 -127.8922 -122.3503 -5.5933 -0.7505 9.7089

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