GENERAL INFO

Title: 000101290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -858.708750482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3433 0.9788 -0.5276 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0636 -101.6880 -105.9695 -5.8516 -10.7656 6.9940

JOB |

Energies

Energy Value Units
SCF Done: -858.708752839 Eh
Zero-point correction 0.243680 Eh
Thermal correction to Energy 0.260623 Eh
Thermal correction to Enthalpy 0.261567 Eh
Thermal correction to Gibbs Free Energy 0.196976 Eh
Sum of electronic and zero-point Energies -858.465073 Eh
Sum of electronic and thermal Energies -858.448130 Eh
Sum of electronic and thermal Enthalpies -858.447186 Eh
Sum of electronic and thermal Free Energies -858.511776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3932 -0.7174 -0.7651 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5844 -97.2308 -109.9683 -9.3502 7.7410 -4.5402

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