GENERAL INFO

Title: 000189685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 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: -1277.94166054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4712 3.2025 0.3313 3.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1419 -150.3460 -153.8091 -3.7441 1.3157 1.2304

JOB |

Energies

Energy Value Units
SCF Done: -1277.94165447 Eh
Zero-point correction 0.355197 Eh
Thermal correction to Energy 0.378004 Eh
Thermal correction to Enthalpy 0.378948 Eh
Thermal correction to Gibbs Free Energy 0.302144 Eh
Sum of electronic and zero-point Energies -1277.586457 Eh
Sum of electronic and thermal Energies -1277.563650 Eh
Sum of electronic and thermal Enthalpies -1277.562706 Eh
Sum of electronic and thermal Free Energies -1277.639510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4127 3.2312 0.3063 3.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0237 -150.3273 -153.8687 -3.5586 1.1810 1.0745

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