GENERAL INFO

Title: 000086164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 3
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: -896.762133391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7307 0.4440 2.0125 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2331 -114.9776 -114.2875 23.2536 -10.3542 0.5472

JOB |

Energies

Energy Value Units
SCF Done: -896.762155701 Eh
Zero-point correction 0.251184 Eh
Thermal correction to Energy 0.267891 Eh
Thermal correction to Enthalpy 0.268835 Eh
Thermal correction to Gibbs Free Energy 0.204653 Eh
Sum of electronic and zero-point Energies -896.510972 Eh
Sum of electronic and thermal Energies -896.494265 Eh
Sum of electronic and thermal Enthalpies -896.493321 Eh
Sum of electronic and thermal Free Energies -896.557503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7476 -1.1366 -1.7012 2.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4579 -117.0855 -113.9387 -23.9581 10.2227 1.4119

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