GENERAL INFO

Title: 000041933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27082
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: -936.065317707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2049 -1.1762 0.6530 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5606 -126.9505 -125.2739 7.6552 6.3731 1.2919

JOB |

Energies

Energy Value Units
SCF Done: -936.065330850 Eh
Zero-point correction 0.281100 Eh
Thermal correction to Energy 0.298928 Eh
Thermal correction to Enthalpy 0.299872 Eh
Thermal correction to Gibbs Free Energy 0.234927 Eh
Sum of electronic and zero-point Energies -935.784231 Eh
Sum of electronic and thermal Energies -935.766403 Eh
Sum of electronic and thermal Enthalpies -935.765459 Eh
Sum of electronic and thermal Free Energies -935.830404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2441 -0.8202 -0.8974 4.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2957 -125.4763 -125.8544 -11.1289 4.4363 -1.7402

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