GENERAL INFO

Title: 000073816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43229
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: -1090.86496571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8435 -1.7632 2.5588 3.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4484 -117.9470 -147.5707 -3.9021 -0.4973 -3.4087

JOB |

Energies

Energy Value Units
SCF Done: -1090.86480670 Eh
Zero-point correction 0.359048 Eh
Thermal correction to Energy 0.382903 Eh
Thermal correction to Enthalpy 0.383847 Eh
Thermal correction to Gibbs Free Energy 0.302613 Eh
Sum of electronic and zero-point Energies -1090.505758 Eh
Sum of electronic and thermal Energies -1090.481904 Eh
Sum of electronic and thermal Enthalpies -1090.480960 Eh
Sum of electronic and thermal Free Energies -1090.562193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1800 1.5563 -2.5595 3.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6213 -119.7080 -147.5456 4.3729 -0.3346 -3.4215

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