GENERAL INFO

Title: 000135322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 3 O 1
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: -933.167744908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2722 -0.0932 0.0345 1.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9000 -116.6297 -134.2818 -2.5395 1.1976 -0.5040

JOB |

Energies

Energy Value Units
SCF Done: -933.167732333 Eh
Zero-point correction 0.288556 Eh
Thermal correction to Energy 0.306099 Eh
Thermal correction to Enthalpy 0.307043 Eh
Thermal correction to Gibbs Free Energy 0.241876 Eh
Sum of electronic and zero-point Energies -932.879177 Eh
Sum of electronic and thermal Energies -932.861634 Eh
Sum of electronic and thermal Enthalpies -932.860689 Eh
Sum of electronic and thermal Free Energies -932.925856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2749 -0.0515 0.0046 1.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3752 -116.7392 -134.3185 -1.3845 -0.0101 0.0040

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