GENERAL INFO

Title: 000138879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -820.375761622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3561 -3.6197 1.5557 4.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8788 -114.4552 -114.6751 1.4314 -1.0448 2.0823

JOB |

Energies

Energy Value Units
SCF Done: -820.375775962 Eh
Zero-point correction 0.223692 Eh
Thermal correction to Energy 0.239289 Eh
Thermal correction to Enthalpy 0.240233 Eh
Thermal correction to Gibbs Free Energy 0.178568 Eh
Sum of electronic and zero-point Energies -820.152084 Eh
Sum of electronic and thermal Energies -820.136487 Eh
Sum of electronic and thermal Enthalpies -820.135543 Eh
Sum of electronic and thermal Free Energies -820.197208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5583 -3.8472 0.3617 4.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3475 -114.9427 -113.4929 3.6096 0.0726 2.2616

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