GENERAL INFO

Title: 000130854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 3
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: -782.592912408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0887 -0.3304 -0.0310 7.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4723 -88.3272 -95.0748 -3.4340 -3.0386 -6.9498

JOB |

Energies

Energy Value Units
SCF Done: -782.592888652 Eh
Zero-point correction 0.230935 Eh
Thermal correction to Energy 0.247448 Eh
Thermal correction to Enthalpy 0.248392 Eh
Thermal correction to Gibbs Free Energy 0.183354 Eh
Sum of electronic and zero-point Energies -782.361954 Eh
Sum of electronic and thermal Energies -782.345441 Eh
Sum of electronic and thermal Enthalpies -782.344496 Eh
Sum of electronic and thermal Free Energies -782.409535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0872 -0.3607 0.0466 7.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9892 -87.0502 -96.4289 -2.9188 -4.5109 -6.2063

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