GENERAL INFO

Title: 000229300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
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: -783.838756662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1938 2.2244 0.1589 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1409 -101.4739 -101.4344 -1.7872 0.4797 -2.0795

JOB |

Energies

Energy Value Units
SCF Done: -783.838729207 Eh
Zero-point correction 0.257730 Eh
Thermal correction to Energy 0.272442 Eh
Thermal correction to Enthalpy 0.273386 Eh
Thermal correction to Gibbs Free Energy 0.214332 Eh
Sum of electronic and zero-point Energies -783.581000 Eh
Sum of electronic and thermal Energies -783.566287 Eh
Sum of electronic and thermal Enthalpies -783.565343 Eh
Sum of electronic and thermal Free Energies -783.624397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0818 2.2784 -0.1898 2.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6307 -101.1535 -101.4833 2.6747 0.2100 2.0884

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