GENERAL INFO

Title: 000249111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153581
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: -898.933089883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0592 8.1518 0.3077 8.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1686 -141.6015 -117.6469 -7.5169 -0.2573 -5.9654

JOB |

Energies

Energy Value Units
SCF Done: -898.933047881 Eh
Zero-point correction 0.281623 Eh
Thermal correction to Energy 0.299183 Eh
Thermal correction to Enthalpy 0.300127 Eh
Thermal correction to Gibbs Free Energy 0.232856 Eh
Sum of electronic and zero-point Energies -898.651425 Eh
Sum of electronic and thermal Energies -898.633865 Eh
Sum of electronic and thermal Enthalpies -898.632921 Eh
Sum of electronic and thermal Free Energies -898.700192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7003 -8.1484 -1.4871 8.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5401 -142.4598 -116.6995 -5.7707 -1.3818 -0.6198

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