GENERAL INFO

Title: 000177573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105058
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: -820.588152047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4610 0.0018 -0.6261 6.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8923 -97.1685 -103.8919 0.0617 -12.4579 0.0306

JOB |

Energies

Energy Value Units
SCF Done: -820.588147944 Eh
Zero-point correction 0.237201 Eh
Thermal correction to Energy 0.253581 Eh
Thermal correction to Enthalpy 0.254525 Eh
Thermal correction to Gibbs Free Energy 0.191641 Eh
Sum of electronic and zero-point Energies -820.350947 Eh
Sum of electronic and thermal Energies -820.334567 Eh
Sum of electronic and thermal Enthalpies -820.333623 Eh
Sum of electronic and thermal Free Energies -820.396507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4565 0.0004 0.6712 6.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0866 -97.1683 -104.0698 -0.0165 -12.6373 -0.0046

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