GENERAL INFO

Title: 000257231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158401
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: -821.814299016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5128 3.8600 -0.0216 3.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1259 -98.4878 -110.7112 1.6096 -3.4568 1.6726

JOB |

Energies

Energy Value Units
SCF Done: -821.814286490 Eh
Zero-point correction 0.258208 Eh
Thermal correction to Energy 0.276712 Eh
Thermal correction to Enthalpy 0.277656 Eh
Thermal correction to Gibbs Free Energy 0.209585 Eh
Sum of electronic and zero-point Energies -821.556079 Eh
Sum of electronic and thermal Energies -821.537574 Eh
Sum of electronic and thermal Enthalpies -821.536630 Eh
Sum of electronic and thermal Free Energies -821.604702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2205 3.6013 1.4657 3.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9134 -101.4599 -110.2439 0.3730 -4.7869 1.9164

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