GENERAL INFO

Title: 000096307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 1
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: -686.333657554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6534 -0.5216 0.0007 3.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0514 -86.7752 -89.5057 -2.6351 0.0035 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -686.333657549 Eh
Zero-point correction 0.218369 Eh
Thermal correction to Energy 0.231304 Eh
Thermal correction to Enthalpy 0.232248 Eh
Thermal correction to Gibbs Free Energy 0.176691 Eh
Sum of electronic and zero-point Energies -686.115289 Eh
Sum of electronic and thermal Energies -686.102354 Eh
Sum of electronic and thermal Enthalpies -686.101409 Eh
Sum of electronic and thermal Free Energies -686.156966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6534 0.5215 0.0000 3.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2506 -86.7684 -89.5058 2.6254 0.0002 -0.0002

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