GENERAL INFO

Title: 000073084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1091.91226337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1199 -4.4676 3.2045 5.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3832 -147.1266 -132.2967 -15.6492 6.7363 9.3999

JOB |

Energies

Energy Value Units
SCF Done: -1091.91228707 Eh
Zero-point correction 0.384454 Eh
Thermal correction to Energy 0.406389 Eh
Thermal correction to Enthalpy 0.407333 Eh
Thermal correction to Gibbs Free Energy 0.335367 Eh
Sum of electronic and zero-point Energies -1091.527833 Eh
Sum of electronic and thermal Energies -1091.505898 Eh
Sum of electronic and thermal Enthalpies -1091.504954 Eh
Sum of electronic and thermal Free Energies -1091.576920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5836 -3.9413 3.7912 5.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9397 -148.3946 -133.9683 -11.3217 7.3761 11.4528

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