GENERAL INFO

Title: 000279015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO3
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: -1012.14647605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2283 1.0243 0.6825 2.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1452 -128.5913 -147.8736 9.9615 16.7125 -8.8281

JOB |

Energies

Energy Value Units
SCF Done: -1012.14649470 Eh
Zero-point correction 0.288312 Eh
Thermal correction to Energy 0.307707 Eh
Thermal correction to Enthalpy 0.308651 Eh
Thermal correction to Gibbs Free Energy 0.239025 Eh
Sum of electronic and zero-point Energies -1011.858183 Eh
Sum of electronic and thermal Energies -1011.838788 Eh
Sum of electronic and thermal Enthalpies -1011.837844 Eh
Sum of electronic and thermal Free Energies -1011.907470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1362 -1.3840 0.0328 2.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3719 -146.0249 -132.9104 -14.7988 -6.4963 -12.4991

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