GENERAL INFO

Title: 000241021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.634128883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3543 -0.3315 -0.1706 3.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8840 -99.0958 -101.5453 7.3667 -0.4939 0.1639

JOB |

Energies

Energy Value Units
SCF Done: -782.634139553 Eh
Zero-point correction 0.231381 Eh
Thermal correction to Energy 0.247672 Eh
Thermal correction to Enthalpy 0.248616 Eh
Thermal correction to Gibbs Free Energy 0.185566 Eh
Sum of electronic and zero-point Energies -782.402758 Eh
Sum of electronic and thermal Energies -782.386468 Eh
Sum of electronic and thermal Enthalpies -782.385524 Eh
Sum of electronic and thermal Free Energies -782.448573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3575 0.3454 0.0049 3.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1667 -99.0397 -101.4928 7.3426 -0.0611 0.0811

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