GENERAL INFO

Title: 000249424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153339
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: -898.974750547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7953 2.0259 0.4397 2.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3904 -118.4752 -113.7926 2.4599 -1.8463 6.3622

JOB |

Energies

Energy Value Units
SCF Done: -898.974740166 Eh
Zero-point correction 0.283386 Eh
Thermal correction to Energy 0.300442 Eh
Thermal correction to Enthalpy 0.301386 Eh
Thermal correction to Gibbs Free Energy 0.235667 Eh
Sum of electronic and zero-point Energies -898.691354 Eh
Sum of electronic and thermal Energies -898.674298 Eh
Sum of electronic and thermal Enthalpies -898.673354 Eh
Sum of electronic and thermal Free Energies -898.739074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8082 0.2765 2.0495 2.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1469 -114.8058 -117.6626 1.6516 -1.9503 6.5785

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