GENERAL INFO

Title: 000295002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O
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: -956.398689952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6632 -3.9017 -0.6216 4.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5551 -125.4254 -127.6655 7.3618 -0.5179 1.6086

JOB |

Energies

Energy Value Units
SCF Done: -956.398656408 Eh
Zero-point correction 0.328445 Eh
Thermal correction to Energy 0.347773 Eh
Thermal correction to Enthalpy 0.348717 Eh
Thermal correction to Gibbs Free Energy 0.277750 Eh
Sum of electronic and zero-point Energies -956.070211 Eh
Sum of electronic and thermal Energies -956.050883 Eh
Sum of electronic and thermal Enthalpies -956.049939 Eh
Sum of electronic and thermal Free Energies -956.120906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4251 4.6527 -0.9346 4.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3029 -132.9962 -127.4618 5.5568 -0.8453 -1.3221

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