GENERAL INFO

Title: 000193897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1009.04694287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3118 -2.9652 1.5911 5.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8126 -114.4641 -125.9118 -7.8955 -2.6810 1.9526

JOB |

Energies

Energy Value Units
SCF Done: -1009.04695948 Eh
Zero-point correction 0.252656 Eh
Thermal correction to Energy 0.271223 Eh
Thermal correction to Enthalpy 0.272168 Eh
Thermal correction to Gibbs Free Energy 0.202966 Eh
Sum of electronic and zero-point Energies -1008.794303 Eh
Sum of electronic and thermal Energies -1008.775736 Eh
Sum of electronic and thermal Enthalpies -1008.774792 Eh
Sum of electronic and thermal Free Energies -1008.843994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2063 -3.3401 1.0335 5.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2860 -116.1028 -124.4579 -7.2519 -4.6723 3.8673

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