GENERAL INFO

Title: 000264548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO4
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: -1089.70350606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0982 -2.4230 -2.2097 3.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1888 -124.3550 -138.1451 -9.8384 6.1519 -3.8132

JOB |

Energies

Energy Value Units
SCF Done: -1089.70349434 Eh
Zero-point correction 0.339068 Eh
Thermal correction to Energy 0.360248 Eh
Thermal correction to Enthalpy 0.361192 Eh
Thermal correction to Gibbs Free Energy 0.288018 Eh
Sum of electronic and zero-point Energies -1089.364427 Eh
Sum of electronic and thermal Energies -1089.343246 Eh
Sum of electronic and thermal Enthalpies -1089.342302 Eh
Sum of electronic and thermal Free Energies -1089.415476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2355 1.5841 2.8629 3.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8274 -134.3504 -140.2687 10.5667 -0.3690 3.2671

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