GENERAL INFO

Title: 000135785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -932.749842100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4047 0.0743 1.9979 5.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4146 -114.7181 -119.8857 -0.0103 6.6705 -0.1483

JOB |

Energies

Energy Value Units
SCF Done: -932.749843323 Eh
Zero-point correction 0.229529 Eh
Thermal correction to Energy 0.245672 Eh
Thermal correction to Enthalpy 0.246616 Eh
Thermal correction to Gibbs Free Energy 0.183889 Eh
Sum of electronic and zero-point Energies -932.520315 Eh
Sum of electronic and thermal Energies -932.504172 Eh
Sum of electronic and thermal Enthalpies -932.503228 Eh
Sum of electronic and thermal Free Energies -932.565955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3954 0.0030 2.0244 5.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4389 -114.7152 -119.9806 0.0129 6.2233 -0.0177

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