GENERAL INFO

Title: 000188442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1090.83281329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3404 0.0085 -1.6688 2.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8564 -130.0075 -145.7829 20.1682 6.1084 -5.2249

JOB |

Energies

Energy Value Units
SCF Done: -1090.83277450 Eh
Zero-point correction 0.361941 Eh
Thermal correction to Energy 0.384039 Eh
Thermal correction to Enthalpy 0.384983 Eh
Thermal correction to Gibbs Free Energy 0.311028 Eh
Sum of electronic and zero-point Energies -1090.470834 Eh
Sum of electronic and thermal Energies -1090.448735 Eh
Sum of electronic and thermal Enthalpies -1090.447791 Eh
Sum of electronic and thermal Free Energies -1090.521747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3587 -0.2410 -1.6369 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1082 -127.2615 -146.6296 20.7651 -9.2210 2.8148

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