GENERAL INFO

Title: 000095301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 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: -708.436928004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7370 -3.5411 -0.0935 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3056 -89.5201 -107.9004 -3.5374 -0.1532 0.4468

JOB |

Energies

Energy Value Units
SCF Done: -708.436926880 Eh
Zero-point correction 0.237779 Eh
Thermal correction to Energy 0.252085 Eh
Thermal correction to Enthalpy 0.253030 Eh
Thermal correction to Gibbs Free Energy 0.194537 Eh
Sum of electronic and zero-point Energies -708.199148 Eh
Sum of electronic and thermal Energies -708.184842 Eh
Sum of electronic and thermal Enthalpies -708.183897 Eh
Sum of electronic and thermal Free Energies -708.242389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7605 3.5307 -0.0012 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3020 -89.4926 -107.9112 -3.5769 -0.0058 -0.0103

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