GENERAL INFO

Title: 000161665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101580
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: -1130.05773949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 1.6431 1.2030 2.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1511 -136.8657 -143.1709 6.6216 5.5371 -2.3740

JOB |

Energies

Energy Value Units
SCF Done: -1130.05774676 Eh
Zero-point correction 0.388720 Eh
Thermal correction to Energy 0.412654 Eh
Thermal correction to Enthalpy 0.413598 Eh
Thermal correction to Gibbs Free Energy 0.335509 Eh
Sum of electronic and zero-point Energies -1129.669027 Eh
Sum of electronic and thermal Energies -1129.645093 Eh
Sum of electronic and thermal Enthalpies -1129.644149 Eh
Sum of electronic and thermal Free Energies -1129.722238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7776 -1.6169 1.2520 2.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2480 -136.1848 -143.7294 6.7788 -5.4911 2.1279

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