GENERAL INFO

Title: 000123617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 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: -1295.05021057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8341 -0.0763 -2.4363 9.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4079 -167.6400 -164.7581 -7.8801 19.0758 -1.9985

JOB |

Energies

Energy Value Units
SCF Done: -1295.05021992 Eh
Zero-point correction 0.349719 Eh
Thermal correction to Energy 0.373489 Eh
Thermal correction to Enthalpy 0.374433 Eh
Thermal correction to Gibbs Free Energy 0.297066 Eh
Sum of electronic and zero-point Energies -1294.700501 Eh
Sum of electronic and thermal Energies -1294.676731 Eh
Sum of electronic and thermal Enthalpies -1294.675787 Eh
Sum of electronic and thermal Free Energies -1294.753154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7339 -0.2083 2.7681 9.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6715 -168.4373 -165.4828 4.8833 -17.1390 -0.6928

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