GENERAL INFO

Title: 000231087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.359509754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5398 -0.7433 0.0000 1.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9024 -90.3589 -103.3891 -6.9952 0.0010 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -744.359504550 Eh
Zero-point correction 0.215012 Eh
Thermal correction to Energy 0.228575 Eh
Thermal correction to Enthalpy 0.229519 Eh
Thermal correction to Gibbs Free Energy 0.174461 Eh
Sum of electronic and zero-point Energies -744.144492 Eh
Sum of electronic and thermal Energies -744.130930 Eh
Sum of electronic and thermal Enthalpies -744.129985 Eh
Sum of electronic and thermal Free Energies -744.185044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2447 1.1722 0.0000 1.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2885 -93.1266 -103.3883 2.2137 -0.0010 -0.0005

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