GENERAL INFO

Title: 000279740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175176
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: -782.518071609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3569 1.2412 -2.5747 8.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0976 -96.3637 -101.0346 3.1115 3.1368 -1.4571

JOB |

Energies

Energy Value Units
SCF Done: -782.518035201 Eh
Zero-point correction 0.234023 Eh
Thermal correction to Energy 0.248743 Eh
Thermal correction to Enthalpy 0.249687 Eh
Thermal correction to Gibbs Free Energy 0.190693 Eh
Sum of electronic and zero-point Energies -782.284012 Eh
Sum of electronic and thermal Energies -782.269293 Eh
Sum of electronic and thermal Enthalpies -782.268348 Eh
Sum of electronic and thermal Free Energies -782.327342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1212 -3.4205 0.5858 8.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6047 -97.8515 -99.5378 -0.9271 -4.8169 2.1793

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