GENERAL INFO

Title: 000220375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5
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: -934.012255607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9414 4.8954 -1.6368 5.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4098 -102.3972 -113.4726 -9.4469 0.5619 6.1052

JOB |

Energies

Energy Value Units
SCF Done: -934.012227348 Eh
Zero-point correction 0.261114 Eh
Thermal correction to Energy 0.280499 Eh
Thermal correction to Enthalpy 0.281443 Eh
Thermal correction to Gibbs Free Energy 0.210629 Eh
Sum of electronic and zero-point Energies -933.751113 Eh
Sum of electronic and thermal Energies -933.731728 Eh
Sum of electronic and thermal Enthalpies -933.730784 Eh
Sum of electronic and thermal Free Energies -933.801598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4066 5.1132 -1.8327 5.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3443 -100.4625 -114.2547 -8.1206 1.2352 6.1702

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