GENERAL INFO

Title: 000148656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 5
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: -1129.17506388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4218 5.0710 -0.2741 7.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4389 -121.5630 -144.3880 4.2833 -1.0857 -0.8201

JOB |

Energies

Energy Value Units
SCF Done: -1129.17505943 Eh
Zero-point correction 0.380484 Eh
Thermal correction to Energy 0.405479 Eh
Thermal correction to Enthalpy 0.406423 Eh
Thermal correction to Gibbs Free Energy 0.323334 Eh
Sum of electronic and zero-point Energies -1128.794576 Eh
Sum of electronic and thermal Energies -1128.769580 Eh
Sum of electronic and thermal Enthalpies -1128.768636 Eh
Sum of electronic and thermal Free Energies -1128.851725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6296 -4.8397 -0.2669 7.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9724 -120.3711 -144.3236 3.2609 0.2356 1.4915

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