GENERAL INFO

Title: 000183068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113601
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: -1090.75185610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 0.9317 -0.7978 1.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7073 -140.3325 -131.1966 11.3610 2.1239 -0.5447

JOB |

Energies

Energy Value Units
SCF Done: -1090.75177769 Eh
Zero-point correction 0.361634 Eh
Thermal correction to Energy 0.382737 Eh
Thermal correction to Enthalpy 0.383681 Eh
Thermal correction to Gibbs Free Energy 0.313191 Eh
Sum of electronic and zero-point Energies -1090.390144 Eh
Sum of electronic and thermal Energies -1090.369041 Eh
Sum of electronic and thermal Enthalpies -1090.368097 Eh
Sum of electronic and thermal Free Energies -1090.438587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1904 -0.9050 0.8058 1.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0988 -144.9425 -131.3736 -9.9252 -2.0741 -1.0399

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