GENERAL INFO

Title: 000097077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1217.77876885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7580 -0.2887 -3.1755 3.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1678 -144.7224 -151.9129 -17.1589 12.1925 -14.2793

JOB |

Energies

Energy Value Units
SCF Done: -1217.77869022 Eh
Zero-point correction 0.315975 Eh
Thermal correction to Energy 0.338915 Eh
Thermal correction to Enthalpy 0.339859 Eh
Thermal correction to Gibbs Free Energy 0.258795 Eh
Sum of electronic and zero-point Energies -1217.462715 Eh
Sum of electronic and thermal Energies -1217.439776 Eh
Sum of electronic and thermal Enthalpies -1217.438831 Eh
Sum of electronic and thermal Free Energies -1217.519896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8199 0.0086 3.1536 3.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7818 -142.9208 -153.8536 17.6573 -11.2639 -13.5662

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