GENERAL INFO

Title: 000299815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
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: -707.624358053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8493 2.3230 -0.4463 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8724 -81.7518 -92.9303 5.0268 13.1183 -4.9492

JOB |

Energies

Energy Value Units
SCF Done: -707.624357218 Eh
Zero-point correction 0.241672 Eh
Thermal correction to Energy 0.257932 Eh
Thermal correction to Enthalpy 0.258876 Eh
Thermal correction to Gibbs Free Energy 0.196752 Eh
Sum of electronic and zero-point Energies -707.382685 Eh
Sum of electronic and thermal Energies -707.366425 Eh
Sum of electronic and thermal Enthalpies -707.365481 Eh
Sum of electronic and thermal Free Energies -707.427605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8478 -2.3442 0.3291 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6265 -80.2497 -92.0796 2.2459 -15.3211 1.4450

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