GENERAL INFO

Title: 000295664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.956195532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4167 1.5646 0.8893 2.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5104 -132.5010 -118.5385 -24.5578 -1.3113 -0.7561

JOB |

Energies

Energy Value Units
SCF Done: -898.956151391 Eh
Zero-point correction 0.282949 Eh
Thermal correction to Energy 0.299623 Eh
Thermal correction to Enthalpy 0.300568 Eh
Thermal correction to Gibbs Free Energy 0.237217 Eh
Sum of electronic and zero-point Energies -898.673202 Eh
Sum of electronic and thermal Energies -898.656528 Eh
Sum of electronic and thermal Enthalpies -898.655584 Eh
Sum of electronic and thermal Free Energies -898.718934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3555 -1.7450 0.6039 2.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3530 -131.2135 -119.0263 -24.5457 -3.6588 -2.8109

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