GENERAL INFO

Title: 000246943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.753080732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9726 -0.3411 -0.2345 3.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2227 -103.2974 -113.2519 -9.9509 3.3147 -1.2147

JOB |

Energies

Energy Value Units
SCF Done: -801.753086194 Eh
Zero-point correction 0.260281 Eh
Thermal correction to Energy 0.275560 Eh
Thermal correction to Enthalpy 0.276504 Eh
Thermal correction to Gibbs Free Energy 0.216237 Eh
Sum of electronic and zero-point Energies -801.492805 Eh
Sum of electronic and thermal Energies -801.477526 Eh
Sum of electronic and thermal Enthalpies -801.476582 Eh
Sum of electronic and thermal Free Energies -801.536849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9801 -0.3042 0.1382 3.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1864 -103.0834 -113.4037 9.8225 3.0706 0.9733

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