GENERAL INFO

Title: 000038376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -933.914087349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4809 -1.2337 -0.5054 5.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7893 -124.6401 -114.7120 -9.8240 -4.0707 3.8032

JOB |

Energies

Energy Value Units
SCF Done: -933.914097678 Eh
Zero-point correction 0.250830 Eh
Thermal correction to Energy 0.267735 Eh
Thermal correction to Enthalpy 0.268679 Eh
Thermal correction to Gibbs Free Energy 0.205221 Eh
Sum of electronic and zero-point Energies -933.663268 Eh
Sum of electronic and thermal Energies -933.646363 Eh
Sum of electronic and thermal Enthalpies -933.645418 Eh
Sum of electronic and thermal Free Energies -933.708877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4738 -1.2730 0.4858 5.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0024 -124.5740 -114.9271 9.8877 -3.8482 -3.9928

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