GENERAL INFO

Title: 000272381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.573057257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9863 -1.1874 -0.0001 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7609 -103.0806 -113.0070 8.6438 0.0013 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -857.573044600 Eh
Zero-point correction 0.224932 Eh
Thermal correction to Energy 0.240433 Eh
Thermal correction to Enthalpy 0.241378 Eh
Thermal correction to Gibbs Free Energy 0.181540 Eh
Sum of electronic and zero-point Energies -857.348112 Eh
Sum of electronic and thermal Energies -857.332611 Eh
Sum of electronic and thermal Enthalpies -857.331667 Eh
Sum of electronic and thermal Free Energies -857.391505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0141 1.1395 -0.0001 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6085 -103.4310 -113.0069 8.4299 -0.0012 -0.0008

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