GENERAL INFO

Title: 000039628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 4
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: -1165.77255127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4680 -1.8769 2.8298 3.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8107 -149.8589 -146.2987 9.0391 -8.9410 5.4095

JOB |

Energies

Energy Value Units
SCF Done: -1165.77254596 Eh
Zero-point correction 0.353151 Eh
Thermal correction to Energy 0.374996 Eh
Thermal correction to Enthalpy 0.375940 Eh
Thermal correction to Gibbs Free Energy 0.301981 Eh
Sum of electronic and zero-point Energies -1165.419395 Eh
Sum of electronic and thermal Energies -1165.397550 Eh
Sum of electronic and thermal Enthalpies -1165.396605 Eh
Sum of electronic and thermal Free Energies -1165.470565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4964 1.8436 2.8367 3.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6899 -149.6808 -146.8478 8.9093 8.8335 -5.6631

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