GENERAL INFO

Title: 000118014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 2
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: -800.713782762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0100 5.2548 -2.0212 5.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8485 -103.4356 -105.8881 4.5089 -3.1706 6.5075

JOB |

Energies

Energy Value Units
SCF Done: -800.713821293 Eh
Zero-point correction 0.248151 Eh
Thermal correction to Energy 0.265355 Eh
Thermal correction to Enthalpy 0.266299 Eh
Thermal correction to Gibbs Free Energy 0.201229 Eh
Sum of electronic and zero-point Energies -800.465671 Eh
Sum of electronic and thermal Energies -800.448466 Eh
Sum of electronic and thermal Enthalpies -800.447522 Eh
Sum of electronic and thermal Free Energies -800.512593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0748 -5.4618 -1.2648 5.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8620 -106.4564 -103.8488 4.4315 2.6085 -6.5329

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