GENERAL INFO

Title: 000004425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4934
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: -1090.82007614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5871 -3.4048 2.6594 7.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3024 -132.5030 -136.4039 -10.5295 7.8383 -3.8414

JOB |

Energies

Energy Value Units
SCF Done: -1090.81997041 Eh
Zero-point correction 0.363419 Eh
Thermal correction to Energy 0.383646 Eh
Thermal correction to Enthalpy 0.384590 Eh
Thermal correction to Gibbs Free Energy 0.316053 Eh
Sum of electronic and zero-point Energies -1090.456551 Eh
Sum of electronic and thermal Energies -1090.436324 Eh
Sum of electronic and thermal Enthalpies -1090.435380 Eh
Sum of electronic and thermal Free Energies -1090.503918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4177 -3.6948 2.6218 7.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6106 -133.1780 -136.6545 -11.4015 8.1050 -3.4130

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