GENERAL INFO

Title: 000107534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 6
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: -1389.71881861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3224 1.8287 1.8865 5.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8359 -166.0387 -170.1988 21.6949 -14.8193 15.3542

JOB |

Energies

Energy Value Units
SCF Done: -1389.71877789 Eh
Zero-point correction 0.406967 Eh
Thermal correction to Energy 0.435768 Eh
Thermal correction to Enthalpy 0.436712 Eh
Thermal correction to Gibbs Free Energy 0.339226 Eh
Sum of electronic and zero-point Energies -1389.311811 Eh
Sum of electronic and thermal Energies -1389.283010 Eh
Sum of electronic and thermal Enthalpies -1389.282066 Eh
Sum of electronic and thermal Free Energies -1389.379552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1023 1.5355 -2.5299 5.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1712 -172.2492 -164.4526 -25.9618 -5.9509 -12.6943

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