GENERAL INFO

Title: 000155189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.09515902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 4.2729 1.4679 4.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2864 -109.2583 -142.0783 -12.2078 -10.6509 -3.4438

JOB |

Energies

Energy Value Units
SCF Done: -1128.09512548 Eh
Zero-point correction 0.357843 Eh
Thermal correction to Energy 0.380872 Eh
Thermal correction to Enthalpy 0.381816 Eh
Thermal correction to Gibbs Free Energy 0.305472 Eh
Sum of electronic and zero-point Energies -1127.737283 Eh
Sum of electronic and thermal Energies -1127.714253 Eh
Sum of electronic and thermal Enthalpies -1127.713309 Eh
Sum of electronic and thermal Free Energies -1127.789653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3923 4.6054 1.0172 4.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6920 -108.4738 -142.1112 -14.4796 -8.9479 -4.9377

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