GENERAL INFO

Title: 000125515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 5
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: -970.918059394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4962 2.8621 1.2745 3.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2933 -114.6317 -116.2623 -2.0936 9.3686 -0.7804

JOB |

Energies

Energy Value Units
SCF Done: -970.918054348 Eh
Zero-point correction 0.245902 Eh
Thermal correction to Energy 0.264077 Eh
Thermal correction to Enthalpy 0.265021 Eh
Thermal correction to Gibbs Free Energy 0.198409 Eh
Sum of electronic and zero-point Energies -970.672152 Eh
Sum of electronic and thermal Energies -970.653978 Eh
Sum of electronic and thermal Enthalpies -970.653033 Eh
Sum of electronic and thermal Free Energies -970.719646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4847 -2.2919 -2.1437 3.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5157 -113.7634 -116.4863 5.6249 -7.9954 -0.3909

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