GENERAL INFO

Title: 000257074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.068690565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1396 6.9646 -2.2696 7.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2414 -144.0588 -122.5907 11.9128 -2.1102 3.6169

JOB |

Energies

Energy Value Units
SCF Done: -974.068732434 Eh
Zero-point correction 0.283715 Eh
Thermal correction to Energy 0.302778 Eh
Thermal correction to Enthalpy 0.303722 Eh
Thermal correction to Gibbs Free Energy 0.234502 Eh
Sum of electronic and zero-point Energies -973.785018 Eh
Sum of electronic and thermal Energies -973.765955 Eh
Sum of electronic and thermal Enthalpies -973.765011 Eh
Sum of electronic and thermal Free Energies -973.834230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4681 -7.3031 0.3483 7.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1247 -142.8477 -123.2811 12.7738 -1.9827 6.3786

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