GENERAL INFO

Title: 000088392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 3
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: -1163.24359432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8104 -3.1824 -3.2336 5.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8510 -147.2599 -160.7725 11.8791 8.1490 1.2109

JOB |

Energies

Energy Value Units
SCF Done: -1163.24356860 Eh
Zero-point correction 0.375965 Eh
Thermal correction to Energy 0.399644 Eh
Thermal correction to Enthalpy 0.400588 Eh
Thermal correction to Gibbs Free Energy 0.321628 Eh
Sum of electronic and zero-point Energies -1162.867604 Eh
Sum of electronic and thermal Energies -1162.843925 Eh
Sum of electronic and thermal Enthalpies -1162.842981 Eh
Sum of electronic and thermal Free Energies -1162.921941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0764 4.1475 1.1344 5.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2053 -149.3685 -158.5576 -13.2094 0.0704 -5.2817

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