GENERAL INFO

Title: 000010239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -895.616942971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6985 0.3897 -0.0617 2.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4721 -106.4113 -118.0444 5.1017 -0.1415 -5.5966

JOB |

Energies

Energy Value Units
SCF Done: -895.616927921 Eh
Zero-point correction 0.229726 Eh
Thermal correction to Energy 0.244977 Eh
Thermal correction to Enthalpy 0.245921 Eh
Thermal correction to Gibbs Free Energy 0.186182 Eh
Sum of electronic and zero-point Energies -895.387202 Eh
Sum of electronic and thermal Energies -895.371951 Eh
Sum of electronic and thermal Enthalpies -895.371007 Eh
Sum of electronic and thermal Free Energies -895.430746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7113 0.2946 0.0301 2.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2214 -104.8054 -120.0931 -4.1751 0.3234 2.1287

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