GENERAL INFO

Title: 000148482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 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: -744.324800745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 5.2520 0.0001 5.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9136 -104.6639 -102.3093 -0.0032 -1.2617 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -744.324795732 Eh
Zero-point correction 0.212726 Eh
Thermal correction to Energy 0.226662 Eh
Thermal correction to Enthalpy 0.227607 Eh
Thermal correction to Gibbs Free Energy 0.171641 Eh
Sum of electronic and zero-point Energies -744.112070 Eh
Sum of electronic and thermal Energies -744.098133 Eh
Sum of electronic and thermal Enthalpies -744.097189 Eh
Sum of electronic and thermal Free Energies -744.153154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -5.2519 -0.0004 5.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8883 -104.0828 -102.3348 -0.0021 0.9027 -0.0021

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