GENERAL INFO

Title: 000287282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.864868943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9514 -1.3770 -0.3210 5.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3500 -91.9925 -106.4969 14.6649 -13.3890 1.9659

JOB |

Energies

Energy Value Units
SCF Done: -821.864834288 Eh
Zero-point correction 0.261556 Eh
Thermal correction to Energy 0.278828 Eh
Thermal correction to Enthalpy 0.279772 Eh
Thermal correction to Gibbs Free Energy 0.214825 Eh
Sum of electronic and zero-point Energies -821.603279 Eh
Sum of electronic and thermal Energies -821.586006 Eh
Sum of electronic and thermal Enthalpies -821.585062 Eh
Sum of electronic and thermal Free Energies -821.650009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9258 1.4966 -0.1277 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9972 -91.7812 -103.8977 -13.7698 10.7602 0.5778

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