GENERAL INFO

Title: 000281196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.621744800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3521 -1.1384 -0.6417 3.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7068 -76.5778 -100.5969 5.5212 -0.8217 4.6106

JOB |

Energies

Energy Value Units
SCF Done: -782.621751520 Eh
Zero-point correction 0.232801 Eh
Thermal correction to Energy 0.248456 Eh
Thermal correction to Enthalpy 0.249400 Eh
Thermal correction to Gibbs Free Energy 0.188765 Eh
Sum of electronic and zero-point Energies -782.388950 Eh
Sum of electronic and thermal Energies -782.373296 Eh
Sum of electronic and thermal Enthalpies -782.372352 Eh
Sum of electronic and thermal Free Energies -782.432986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5177 -0.6414 0.3934 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5543 -78.7385 -101.5208 -11.6513 -2.4367 0.4208

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