GENERAL INFO

Title: 000031415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20365
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: -1090.83299245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3191 -2.1431 1.6069 2.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5189 -121.4546 -140.4724 17.6638 2.3271 0.9319

JOB |

Energies

Energy Value Units
SCF Done: -1090.83302243 Eh
Zero-point correction 0.362638 Eh
Thermal correction to Energy 0.384891 Eh
Thermal correction to Enthalpy 0.385835 Eh
Thermal correction to Gibbs Free Energy 0.312375 Eh
Sum of electronic and zero-point Energies -1090.470385 Eh
Sum of electronic and thermal Energies -1090.448131 Eh
Sum of electronic and thermal Enthalpies -1090.447187 Eh
Sum of electronic and thermal Free Energies -1090.520647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2820 2.1155 -1.6498 2.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4265 -122.4907 -140.2830 -18.0669 -2.0148 0.0565

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