GENERAL INFO

Title: 000277250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174004
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: -782.631897795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1653 -0.2566 -0.1417 3.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6749 -80.9139 -105.4483 -15.2868 -1.2653 4.7161

JOB |

Energies

Energy Value Units
SCF Done: -782.631863538 Eh
Zero-point correction 0.232494 Eh
Thermal correction to Energy 0.248784 Eh
Thermal correction to Enthalpy 0.249728 Eh
Thermal correction to Gibbs Free Energy 0.186492 Eh
Sum of electronic and zero-point Energies -782.399369 Eh
Sum of electronic and thermal Energies -782.383079 Eh
Sum of electronic and thermal Enthalpies -782.382135 Eh
Sum of electronic and thermal Free Energies -782.445372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0649 -0.8333 0.1221 3.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1548 -91.7682 -105.1895 14.1222 3.2317 4.4434

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