GENERAL INFO

Title: 000236503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO3
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: -781.343027363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8968 -0.0381 0.3187 0.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1638 -102.9783 -97.9291 -1.9408 -1.3043 -4.7099

JOB |

Energies

Energy Value Units
SCF Done: -781.343026748 Eh
Zero-point correction 0.210118 Eh
Thermal correction to Energy 0.225127 Eh
Thermal correction to Enthalpy 0.226071 Eh
Thermal correction to Gibbs Free Energy 0.167478 Eh
Sum of electronic and zero-point Energies -781.132909 Eh
Sum of electronic and thermal Energies -781.117900 Eh
Sum of electronic and thermal Enthalpies -781.116956 Eh
Sum of electronic and thermal Free Energies -781.175549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 -0.0646 0.2974 0.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3718 -101.5649 -99.2937 -2.1872 -1.2815 -5.2107

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