GENERAL INFO

Title: 000096340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64448
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: -936.039923514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0129 1.0389 0.5671 1.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1683 -113.9154 -120.2685 20.7881 2.2481 -11.2423

JOB |

Energies

Energy Value Units
SCF Done: -936.039893211 Eh
Zero-point correction 0.280155 Eh
Thermal correction to Energy 0.297361 Eh
Thermal correction to Enthalpy 0.298306 Eh
Thermal correction to Gibbs Free Energy 0.233028 Eh
Sum of electronic and zero-point Energies -935.759738 Eh
Sum of electronic and thermal Energies -935.742532 Eh
Sum of electronic and thermal Enthalpies -935.741588 Eh
Sum of electronic and thermal Free Energies -935.806865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0381 -0.8053 -0.8375 1.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5891 -108.1302 -126.5769 -18.9993 -8.0437 -7.6513

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