GENERAL INFO

Title: 000033536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 3
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: -974.084412461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1014 -4.4948 0.7954 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8986 -118.5621 -137.0570 -16.3912 5.6795 -4.8949

JOB |

Energies

Energy Value Units
SCF Done: -974.084413143 Eh
Zero-point correction 0.283306 Eh
Thermal correction to Energy 0.302648 Eh
Thermal correction to Enthalpy 0.303592 Eh
Thermal correction to Gibbs Free Energy 0.233729 Eh
Sum of electronic and zero-point Energies -973.801107 Eh
Sum of electronic and thermal Energies -973.781766 Eh
Sum of electronic and thermal Enthalpies -973.780821 Eh
Sum of electronic and thermal Free Energies -973.850685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0447 4.5059 -0.8085 4.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7303 -118.0507 -137.0573 15.6971 -5.2125 -5.0621

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