GENERAL INFO

Title: 000100403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -898.954685709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2934 6.0029 3.5990 7.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3950 -129.9660 -126.0132 6.4956 2.3198 -6.3272

JOB |

Energies

Energy Value Units
SCF Done: -898.954628329 Eh
Zero-point correction 0.280330 Eh
Thermal correction to Energy 0.298485 Eh
Thermal correction to Enthalpy 0.299429 Eh
Thermal correction to Gibbs Free Energy 0.231640 Eh
Sum of electronic and zero-point Energies -898.674298 Eh
Sum of electronic and thermal Energies -898.656143 Eh
Sum of electronic and thermal Enthalpies -898.655199 Eh
Sum of electronic and thermal Free Energies -898.722988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7136 -6.1589 2.3180 7.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0245 -126.3357 -122.9080 9.2634 -1.5958 3.0101

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