GENERAL INFO

Title: 000266042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3
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: -936.014913823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9746 -3.8770 -0.8042 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3396 -116.2611 -125.4964 -8.6056 1.4657 1.1106

JOB |

Energies

Energy Value Units
SCF Done: -936.014879894 Eh
Zero-point correction 0.278903 Eh
Thermal correction to Energy 0.296689 Eh
Thermal correction to Enthalpy 0.297634 Eh
Thermal correction to Gibbs Free Energy 0.234077 Eh
Sum of electronic and zero-point Energies -935.735977 Eh
Sum of electronic and thermal Energies -935.718190 Eh
Sum of electronic and thermal Enthalpies -935.717246 Eh
Sum of electronic and thermal Free Energies -935.780803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0684 3.8649 0.7424 4.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8267 -116.7755 -125.4601 8.5327 -1.8311 0.9492

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