GENERAL INFO

Title: 000248145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.694551475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5358 5.0446 0.5465 5.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4485 -101.4530 -110.4977 2.1753 1.1354 -1.1221

JOB |

Energies

Energy Value Units
SCF Done: -763.694558519 Eh
Zero-point correction 0.251802 Eh
Thermal correction to Energy 0.268022 Eh
Thermal correction to Enthalpy 0.268966 Eh
Thermal correction to Gibbs Free Energy 0.204656 Eh
Sum of electronic and zero-point Energies -763.442757 Eh
Sum of electronic and thermal Energies -763.426537 Eh
Sum of electronic and thermal Enthalpies -763.425592 Eh
Sum of electronic and thermal Free Energies -763.489903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5858 -5.0151 -0.6631 5.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5935 -101.6688 -110.5948 -1.5317 -0.7875 -1.0340

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