GENERAL INFO

Title: 000161439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1130.02747738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6838 -1.8441 -0.8417 4.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1753 -136.1710 -148.3505 -11.0184 -1.2394 2.4726

JOB |

Energies

Energy Value Units
SCF Done: -1130.02750660 Eh
Zero-point correction 0.388479 Eh
Thermal correction to Energy 0.412367 Eh
Thermal correction to Enthalpy 0.413312 Eh
Thermal correction to Gibbs Free Energy 0.335974 Eh
Sum of electronic and zero-point Energies -1129.639028 Eh
Sum of electronic and thermal Energies -1129.615139 Eh
Sum of electronic and thermal Enthalpies -1129.614195 Eh
Sum of electronic and thermal Free Energies -1129.691532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7707 -1.6209 0.9115 4.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8320 -135.2547 -148.2151 10.1692 -1.7342 -2.9664

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