GENERAL INFO

Title: 000285537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179218
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: -974.105214352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3573 -1.1961 -0.1169 2.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2555 -107.8931 -132.5626 5.7428 0.5049 1.9873

JOB |

Energies

Energy Value Units
SCF Done: -974.105231441 Eh
Zero-point correction 0.284462 Eh
Thermal correction to Energy 0.303596 Eh
Thermal correction to Enthalpy 0.304540 Eh
Thermal correction to Gibbs Free Energy 0.235559 Eh
Sum of electronic and zero-point Energies -973.820769 Eh
Sum of electronic and thermal Energies -973.801635 Eh
Sum of electronic and thermal Enthalpies -973.800691 Eh
Sum of electronic and thermal Free Energies -973.869672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3761 -1.1640 0.0292 2.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2143 -107.9184 -132.7169 5.7978 -0.3004 -0.1233

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