GENERAL INFO

Title: 000265201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO7
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: -1316.14881104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7244 -5.0979 -2.4025 5.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0430 -148.1894 -161.6701 2.1654 -26.3985 -2.3824

JOB |

Energies

Energy Value Units
SCF Done: -1316.14879475 Eh
Zero-point correction 0.368802 Eh
Thermal correction to Energy 0.396653 Eh
Thermal correction to Enthalpy 0.397597 Eh
Thermal correction to Gibbs Free Energy 0.307799 Eh
Sum of electronic and zero-point Energies -1315.779993 Eh
Sum of electronic and thermal Energies -1315.752142 Eh
Sum of electronic and thermal Enthalpies -1315.751198 Eh
Sum of electronic and thermal Free Energies -1315.840995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4547 3.1073 4.7921 5.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4632 -171.0030 -149.8266 -12.8759 0.7471 0.2571

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