GENERAL INFO

Title: NO2styrene_(4a)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291963
Program: Gaussian 16 ES64L-G16RevB.01
Author: Alegre Requena, Juan Vicente
Formula: C8H7NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -514.022917458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4225 -0.5664 -0.0001 7.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7370 -57.1930 -66.8086 1.2077 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -514.022917458 Eh
Zero-point correction 0.138348 Eh
Thermal correction to Energy 0.147324 Eh
Thermal correction to Enthalpy 0.148268 Eh
Thermal correction to Gibbs Free Energy 0.103001 Eh
Sum of electronic and zero-point Energies -513.884570 Eh
Sum of electronic and thermal Energies -513.875594 Eh
Sum of electronic and thermal Enthalpies -513.874649 Eh
Sum of electronic and thermal Free Energies -513.919917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4225 -0.5664 -0.0001 7.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7370 -57.1930 -66.8086 1.2077 -0.0002 -0.0005

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