GENERAL INFO

Title: 000156781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1130.31135369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2647 -0.6667 1.6432 2.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9740 -138.4167 -146.3046 4.1699 -6.1547 2.1506

JOB |

Energies

Energy Value Units
SCF Done: -1130.31137043 Eh
Zero-point correction 0.404259 Eh
Thermal correction to Energy 0.427655 Eh
Thermal correction to Enthalpy 0.428599 Eh
Thermal correction to Gibbs Free Energy 0.353763 Eh
Sum of electronic and zero-point Energies -1129.907111 Eh
Sum of electronic and thermal Energies -1129.883715 Eh
Sum of electronic and thermal Enthalpies -1129.882771 Eh
Sum of electronic and thermal Free Energies -1129.957607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2897 0.7077 -1.5903 2.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5754 -138.2595 -146.6041 -4.1165 6.0386 2.1251

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