GENERAL INFO

Title: 000277070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.815964473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4124 1.3536 -0.2900 1.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7215 -95.0233 -109.3057 -1.3974 -1.3616 -1.7349

JOB |

Energies

Energy Value Units
SCF Done: -800.815963667 Eh
Zero-point correction 0.252685 Eh
Thermal correction to Energy 0.269073 Eh
Thermal correction to Enthalpy 0.270018 Eh
Thermal correction to Gibbs Free Energy 0.210072 Eh
Sum of electronic and zero-point Energies -800.563279 Eh
Sum of electronic and thermal Energies -800.546890 Eh
Sum of electronic and thermal Enthalpies -800.545946 Eh
Sum of electronic and thermal Free Energies -800.605891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3758 1.3423 0.3789 1.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6610 -95.2266 -109.1741 2.0181 0.2776 2.4456

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