GENERAL INFO

Title: 000149047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 2
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: -783.556648881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2612 -2.0972 -0.7531 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1349 -90.8642 -110.8016 -11.3830 -1.0443 -0.4905

JOB |

Energies

Energy Value Units
SCF Done: -783.556645827 Eh
Zero-point correction 0.240424 Eh
Thermal correction to Energy 0.255786 Eh
Thermal correction to Enthalpy 0.256730 Eh
Thermal correction to Gibbs Free Energy 0.195916 Eh
Sum of electronic and zero-point Energies -783.316222 Eh
Sum of electronic and thermal Energies -783.300860 Eh
Sum of electronic and thermal Enthalpies -783.299916 Eh
Sum of electronic and thermal Free Energies -783.360730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2631 -2.0813 0.7953 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1690 -91.0554 -110.7381 11.0023 -1.2344 -0.0161

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