GENERAL INFO

Title: 000148235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -820.649766354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 4.4688 -1.3682 4.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4216 -99.5278 -111.2017 11.4797 -7.0983 -6.2945

JOB |

Energies

Energy Value Units
SCF Done: -820.649763407 Eh
Zero-point correction 0.236950 Eh
Thermal correction to Energy 0.253616 Eh
Thermal correction to Enthalpy 0.254561 Eh
Thermal correction to Gibbs Free Energy 0.190546 Eh
Sum of electronic and zero-point Energies -820.412813 Eh
Sum of electronic and thermal Energies -820.396147 Eh
Sum of electronic and thermal Enthalpies -820.395203 Eh
Sum of electronic and thermal Free Energies -820.459217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5648 4.5462 -1.1627 4.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2713 -98.2323 -111.9212 11.4534 -5.6871 -5.8223

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