GENERAL INFO

Title: 000256111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O
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: -687.511050869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3821 0.2075 -0.9630 2.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9914 -87.3471 -92.2976 4.5267 6.1220 -2.8345

JOB |

Energies

Energy Value Units
SCF Done: -687.511048924 Eh
Zero-point correction 0.240061 Eh
Thermal correction to Energy 0.255062 Eh
Thermal correction to Enthalpy 0.256006 Eh
Thermal correction to Gibbs Free Energy 0.196563 Eh
Sum of electronic and zero-point Energies -687.270988 Eh
Sum of electronic and thermal Energies -687.255987 Eh
Sum of electronic and thermal Enthalpies -687.255043 Eh
Sum of electronic and thermal Free Energies -687.314486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4121 -0.4854 0.7683 2.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9721 -86.0321 -93.8174 -2.2896 -6.8260 -0.8099

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