GENERAL INFO

Title: 000292612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.405396119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8231 -3.2768 -0.0696 3.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5031 -106.8080 -107.9195 -7.7737 0.3657 0.0473

JOB |

Energies

Energy Value Units
SCF Done: -782.405394757 Eh
Zero-point correction 0.218710 Eh
Thermal correction to Energy 0.233221 Eh
Thermal correction to Enthalpy 0.234165 Eh
Thermal correction to Gibbs Free Energy 0.175982 Eh
Sum of electronic and zero-point Energies -782.186685 Eh
Sum of electronic and thermal Energies -782.172174 Eh
Sum of electronic and thermal Enthalpies -782.171229 Eh
Sum of electronic and thermal Free Energies -782.229413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8525 -3.2693 0.0704 3.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7486 -106.4582 -107.9185 8.2674 0.3966 -0.0426

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