GENERAL INFO

Title: 000291567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.685788625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6005 -3.3086 -3.6467 5.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8671 -102.5590 -110.7372 -0.2946 0.0387 -7.0031

JOB |

Energies

Energy Value Units
SCF Done: -820.685747023 Eh
Zero-point correction 0.240594 Eh
Thermal correction to Energy 0.256164 Eh
Thermal correction to Enthalpy 0.257108 Eh
Thermal correction to Gibbs Free Energy 0.194809 Eh
Sum of electronic and zero-point Energies -820.445153 Eh
Sum of electronic and thermal Energies -820.429583 Eh
Sum of electronic and thermal Enthalpies -820.428639 Eh
Sum of electronic and thermal Free Energies -820.490938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5492 3.4556 -3.5306 5.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9078 -103.4396 -110.3395 -0.0761 0.2923 7.4080

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