GENERAL INFO

Title: 000159646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -895.976491568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7476 3.8888 -0.0012 5.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4690 -85.2005 -113.9964 7.7159 0.0102 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -895.976496568 Eh
Zero-point correction 0.245009 Eh
Thermal correction to Energy 0.259881 Eh
Thermal correction to Enthalpy 0.260825 Eh
Thermal correction to Gibbs Free Energy 0.203320 Eh
Sum of electronic and zero-point Energies -895.731488 Eh
Sum of electronic and thermal Energies -895.716616 Eh
Sum of electronic and thermal Enthalpies -895.715672 Eh
Sum of electronic and thermal Free Energies -895.773177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8611 -3.8537 0.0013 5.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1253 -85.4198 -113.9967 -6.7608 -0.0101 0.0006

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