GENERAL INFO

Title: 000004970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4043
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: -1202.80313878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4907 -1.6774 -2.2757 2.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7294 -139.9743 -156.8944 7.9532 -4.2082 -3.0709

JOB |

Energies

Energy Value Units
SCF Done: -1202.80314567 Eh
Zero-point correction 0.351063 Eh
Thermal correction to Energy 0.372844 Eh
Thermal correction to Enthalpy 0.373788 Eh
Thermal correction to Gibbs Free Energy 0.301040 Eh
Sum of electronic and zero-point Energies -1202.452083 Eh
Sum of electronic and thermal Energies -1202.430301 Eh
Sum of electronic and thermal Enthalpies -1202.429357 Eh
Sum of electronic and thermal Free Energies -1202.502105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5446 1.1853 2.5553 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6666 -139.6191 -157.9385 -8.6601 2.1115 0.3031

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