GENERAL INFO

Title: 000217666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.288733017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2217 1.2412 3.2706 4.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8545 -127.9912 -136.8891 25.1919 -15.8951 4.4455

JOB |

Energies

Energy Value Units
SCF Done: -954.288714029 Eh
Zero-point correction 0.301610 Eh
Thermal correction to Energy 0.319410 Eh
Thermal correction to Enthalpy 0.320354 Eh
Thermal correction to Gibbs Free Energy 0.253631 Eh
Sum of electronic and zero-point Energies -953.987104 Eh
Sum of electronic and thermal Energies -953.969304 Eh
Sum of electronic and thermal Enthalpies -953.968360 Eh
Sum of electronic and thermal Free Energies -954.035083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2355 0.0223 3.4888 4.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4246 -133.4065 -133.3891 28.8457 4.3624 -6.4565

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