GENERAL INFO

Title: 000197001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1128.86435505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1577 0.6701 -0.9875 1.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5523 -132.2817 -145.4355 -4.2644 2.9739 -1.8589

JOB |

Energies

Energy Value Units
SCF Done: -1128.86436383 Eh
Zero-point correction 0.368229 Eh
Thermal correction to Energy 0.390592 Eh
Thermal correction to Enthalpy 0.391536 Eh
Thermal correction to Gibbs Free Energy 0.317409 Eh
Sum of electronic and zero-point Energies -1128.496135 Eh
Sum of electronic and thermal Energies -1128.473772 Eh
Sum of electronic and thermal Enthalpies -1128.472827 Eh
Sum of electronic and thermal Free Energies -1128.546955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 -0.6722 -0.9841 1.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4400 -132.3718 -145.4671 -4.2915 -2.9006 1.7547

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