GENERAL INFO

Title: 000128297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66175
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: -935.992693115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0372 -9.0231 -1.3130 9.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4655 -125.3247 -122.6540 35.8972 6.0378 -5.8845

JOB |

Energies

Energy Value Units
SCF Done: -935.992737141 Eh
Zero-point correction 0.279649 Eh
Thermal correction to Energy 0.297723 Eh
Thermal correction to Enthalpy 0.298667 Eh
Thermal correction to Gibbs Free Energy 0.233802 Eh
Sum of electronic and zero-point Energies -935.713088 Eh
Sum of electronic and thermal Energies -935.695014 Eh
Sum of electronic and thermal Enthalpies -935.694070 Eh
Sum of electronic and thermal Free Energies -935.758935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7141 -9.2244 0.7432 9.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5706 -128.8131 -121.8859 -36.4469 3.8345 5.4158

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