GENERAL INFO

Title: 000054938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34537
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: -1129.20080520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6760 2.8606 4.5111 5.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5147 -141.9938 -130.4783 4.8786 1.5074 -1.3552

JOB |

Energies

Energy Value Units
SCF Done: -1129.20076257 Eh
Zero-point correction 0.381093 Eh
Thermal correction to Energy 0.405689 Eh
Thermal correction to Enthalpy 0.406634 Eh
Thermal correction to Gibbs Free Energy 0.324513 Eh
Sum of electronic and zero-point Energies -1128.819669 Eh
Sum of electronic and thermal Energies -1128.795073 Eh
Sum of electronic and thermal Enthalpies -1128.794129 Eh
Sum of electronic and thermal Free Energies -1128.876249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2561 5.2829 -1.0081 5.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0358 -132.5123 -140.6633 0.1086 -6.0224 4.1900

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