GENERAL INFO

Title: 000123662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91155
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: -838.890793114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5304 -2.3268 -0.0012 4.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5234 -102.0489 -114.3164 5.9745 0.0104 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -838.890796123 Eh
Zero-point correction 0.258708 Eh
Thermal correction to Energy 0.275092 Eh
Thermal correction to Enthalpy 0.276037 Eh
Thermal correction to Gibbs Free Energy 0.212622 Eh
Sum of electronic and zero-point Energies -838.632088 Eh
Sum of electronic and thermal Energies -838.615704 Eh
Sum of electronic and thermal Enthalpies -838.614759 Eh
Sum of electronic and thermal Free Energies -838.678174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5408 2.3110 0.0015 4.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8494 -102.2223 -114.3164 6.3326 0.0012 -0.0024

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