GENERAL INFO

Title: 000065034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1054.01435706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5217 1.0841 -0.2742 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3011 -126.0247 -140.3416 1.7580 2.5761 1.3206

JOB |

Energies

Energy Value Units
SCF Done: -1054.01429140 Eh
Zero-point correction 0.379660 Eh
Thermal correction to Energy 0.401622 Eh
Thermal correction to Enthalpy 0.402566 Eh
Thermal correction to Gibbs Free Energy 0.326238 Eh
Sum of electronic and zero-point Energies -1053.634631 Eh
Sum of electronic and thermal Energies -1053.612669 Eh
Sum of electronic and thermal Enthalpies -1053.611725 Eh
Sum of electronic and thermal Free Energies -1053.688053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8080 0.5248 -0.1429 1.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6068 -125.6990 -139.7022 -4.7331 2.9998 2.5958

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