GENERAL INFO

Title: 000034619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1203.99422688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2528 -0.7366 -3.1967 3.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9946 -149.8120 -153.7720 -2.5949 -3.7496 -1.6190

JOB |

Energies

Energy Value Units
SCF Done: -1203.99420406 Eh
Zero-point correction 0.367894 Eh
Thermal correction to Energy 0.393411 Eh
Thermal correction to Enthalpy 0.394355 Eh
Thermal correction to Gibbs Free Energy 0.311533 Eh
Sum of electronic and zero-point Energies -1203.626310 Eh
Sum of electronic and thermal Energies -1203.600793 Eh
Sum of electronic and thermal Enthalpies -1203.599849 Eh
Sum of electronic and thermal Free Energies -1203.682672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7952 -1.9966 2.2624 3.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2637 -151.8504 -151.9432 -4.0974 0.8459 2.6397

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