GENERAL INFO

Title: 000267122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165379
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: -782.621638312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3084 4.5847 -1.1312 4.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0153 -92.3327 -101.0219 4.4719 -0.8376 -2.2167

JOB |

Energies

Energy Value Units
SCF Done: -782.621637803 Eh
Zero-point correction 0.233179 Eh
Thermal correction to Energy 0.249148 Eh
Thermal correction to Enthalpy 0.250092 Eh
Thermal correction to Gibbs Free Energy 0.188085 Eh
Sum of electronic and zero-point Energies -782.388459 Eh
Sum of electronic and thermal Energies -782.372490 Eh
Sum of electronic and thermal Enthalpies -782.371546 Eh
Sum of electronic and thermal Free Energies -782.433553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5120 4.6563 -0.2063 4.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3512 -93.4879 -101.3392 4.2356 1.2612 -1.3381

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