GENERAL INFO

Title: 000027151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.968677868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9032 -0.6846 -0.1687 3.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2979 -74.3903 -97.1481 -7.7155 -4.3792 1.2405

JOB |

Energies

Energy Value Units
SCF Done: -782.968651588 Eh
Zero-point correction 0.247340 Eh
Thermal correction to Energy 0.262881 Eh
Thermal correction to Enthalpy 0.263826 Eh
Thermal correction to Gibbs Free Energy 0.203547 Eh
Sum of electronic and zero-point Energies -782.721312 Eh
Sum of electronic and thermal Energies -782.705770 Eh
Sum of electronic and thermal Enthalpies -782.704826 Eh
Sum of electronic and thermal Free Energies -782.765105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3636 0.4413 -0.3152 3.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8770 -75.4117 -97.4069 4.9797 2.2476 0.0346

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