GENERAL INFO

Title: 000121863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 5
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: -1051.83171283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6567 -1.2359 -0.7314 3.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1893 -120.0825 -135.5849 16.5581 7.0457 -3.0665

JOB |

Energies

Energy Value Units
SCF Done: -1051.83169035 Eh
Zero-point correction 0.344461 Eh
Thermal correction to Energy 0.368357 Eh
Thermal correction to Enthalpy 0.369301 Eh
Thermal correction to Gibbs Free Energy 0.284981 Eh
Sum of electronic and zero-point Energies -1051.487229 Eh
Sum of electronic and thermal Energies -1051.463333 Eh
Sum of electronic and thermal Enthalpies -1051.462389 Eh
Sum of electronic and thermal Free Energies -1051.546710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6893 1.1571 -0.7410 3.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9334 -118.9371 -135.6307 16.1248 -6.6557 3.4091

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