GENERAL INFO

Title: 000195368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -1162.42389737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8047 -4.2681 0.9055 4.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5280 -148.3852 -142.2515 21.5370 -5.8846 4.0327

JOB |

Energies

Energy Value Units
SCF Done: -1162.42392311 Eh
Zero-point correction 0.299818 Eh
Thermal correction to Energy 0.321030 Eh
Thermal correction to Enthalpy 0.321974 Eh
Thermal correction to Gibbs Free Energy 0.249832 Eh
Sum of electronic and zero-point Energies -1162.124105 Eh
Sum of electronic and thermal Energies -1162.102893 Eh
Sum of electronic and thermal Enthalpies -1162.101949 Eh
Sum of electronic and thermal Free Energies -1162.174091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4463 -4.4306 -0.7544 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4950 -151.9490 -141.7908 -20.2188 -5.2386 -3.7653

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