GENERAL INFO

Title: 000178666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 5
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: -1202.80941275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4652 2.2764 0.3406 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7785 -154.8114 -150.0997 -0.1450 2.4653 -2.1706

JOB |

Energies

Energy Value Units
SCF Done: -1202.80946915 Eh
Zero-point correction 0.351165 Eh
Thermal correction to Energy 0.371218 Eh
Thermal correction to Enthalpy 0.372162 Eh
Thermal correction to Gibbs Free Energy 0.302370 Eh
Sum of electronic and zero-point Energies -1202.458304 Eh
Sum of electronic and thermal Energies -1202.438252 Eh
Sum of electronic and thermal Enthalpies -1202.437307 Eh
Sum of electronic and thermal Free Energies -1202.507099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4670 2.2531 -0.4648 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7971 -154.5576 -150.3806 0.3318 2.3595 2.4125

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