GENERAL INFO

Title: 000182406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114897
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: -1128.11567939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2195 6.5353 -0.7564 6.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.1229 -114.8812 -146.5956 -7.8246 4.2313 -0.1340

JOB |

Energies

Energy Value Units
SCF Done: -1128.11568580 Eh
Zero-point correction 0.359197 Eh
Thermal correction to Energy 0.381768 Eh
Thermal correction to Enthalpy 0.382713 Eh
Thermal correction to Gibbs Free Energy 0.307562 Eh
Sum of electronic and zero-point Energies -1127.756489 Eh
Sum of electronic and thermal Energies -1127.733917 Eh
Sum of electronic and thermal Enthalpies -1127.732973 Eh
Sum of electronic and thermal Free Energies -1127.808124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0951 -6.9896 0.3105 7.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.6557 -114.4949 -146.3792 3.7319 -4.9215 2.0889

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