GENERAL INFO

Title: 000185623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110990
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: -1202.82656854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7108 -0.4451 1.2784 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5008 -146.5018 -150.7147 -1.0237 -2.3478 -4.8862

JOB |

Energies

Energy Value Units
SCF Done: -1202.82656192 Eh
Zero-point correction 0.349908 Eh
Thermal correction to Energy 0.372539 Eh
Thermal correction to Enthalpy 0.373483 Eh
Thermal correction to Gibbs Free Energy 0.297888 Eh
Sum of electronic and zero-point Energies -1202.476654 Eh
Sum of electronic and thermal Energies -1202.454023 Eh
Sum of electronic and thermal Enthalpies -1202.453079 Eh
Sum of electronic and thermal Free Energies -1202.528674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7551 0.4715 1.2060 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8747 -146.3694 -150.6963 -1.5296 4.1128 4.7732

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