GENERAL INFO

Title: 000111488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -838.859704408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2891 -0.7195 -0.0728 0.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7962 -118.2111 -113.6352 -14.9555 -3.1975 1.5433

JOB |

Energies

Energy Value Units
SCF Done: -838.859714078 Eh
Zero-point correction 0.256305 Eh
Thermal correction to Energy 0.273740 Eh
Thermal correction to Enthalpy 0.274685 Eh
Thermal correction to Gibbs Free Energy 0.208936 Eh
Sum of electronic and zero-point Energies -838.603409 Eh
Sum of electronic and thermal Energies -838.585974 Eh
Sum of electronic and thermal Enthalpies -838.585029 Eh
Sum of electronic and thermal Free Energies -838.650778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2954 0.7192 -0.0475 0.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5203 -118.3412 -113.7605 -14.9719 2.6827 -1.6262

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