GENERAL INFO

Title: 000201239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -860.911193319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6280 0.1609 0.4096 1.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9323 -111.3999 -125.2491 -4.7683 5.5407 6.1789

JOB |

Energies

Energy Value Units
SCF Done: -860.911188190 Eh
Zero-point correction 0.275575 Eh
Thermal correction to Energy 0.292333 Eh
Thermal correction to Enthalpy 0.293277 Eh
Thermal correction to Gibbs Free Energy 0.229702 Eh
Sum of electronic and zero-point Energies -860.635614 Eh
Sum of electronic and thermal Energies -860.618855 Eh
Sum of electronic and thermal Enthalpies -860.617911 Eh
Sum of electronic and thermal Free Energies -860.681486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6114 0.1616 0.4689 1.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6732 -114.4635 -121.4781 -6.8885 4.3181 8.6170

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