GENERAL INFO

Title: 000162086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -783.826155633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4447 0.4961 -4.1634 4.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0964 -97.0352 -95.0794 3.9951 1.4683 1.5872

JOB |

Energies

Energy Value Units
SCF Done: -783.826162769 Eh
Zero-point correction 0.256650 Eh
Thermal correction to Energy 0.272350 Eh
Thermal correction to Enthalpy 0.273294 Eh
Thermal correction to Gibbs Free Energy 0.213952 Eh
Sum of electronic and zero-point Energies -783.569513 Eh
Sum of electronic and thermal Energies -783.553813 Eh
Sum of electronic and thermal Enthalpies -783.552869 Eh
Sum of electronic and thermal Free Energies -783.612210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4042 -0.3051 -4.1954 4.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8125 -96.8999 -95.4352 4.1504 -1.1298 -1.5832

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