GENERAL INFO

Title: 000077514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 O 4
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: -1046.81962298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3915 -7.2841 -0.4485 9.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4443 -128.9581 -133.6145 10.7109 0.4815 -1.5270

JOB |

Energies

Energy Value Units
SCF Done: -1046.81970490 Eh
Zero-point correction 0.246946 Eh
Thermal correction to Energy 0.264486 Eh
Thermal correction to Enthalpy 0.265430 Eh
Thermal correction to Gibbs Free Energy 0.201198 Eh
Sum of electronic and zero-point Energies -1046.572759 Eh
Sum of electronic and thermal Energies -1046.555219 Eh
Sum of electronic and thermal Enthalpies -1046.554275 Eh
Sum of electronic and thermal Free Energies -1046.618507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8049 -6.8940 0.5311 9.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7327 -127.4708 -133.2008 12.0188 1.8113 -1.7972

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