GENERAL INFO

Title: 000231102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO5
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: -1127.82717004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2495 0.0974 0.3922 0.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2635 -125.4968 -120.4787 0.4044 2.2405 4.6923

JOB |

Energies

Energy Value Units
SCF Done: -1127.82712191 Eh
Zero-point correction 0.354579 Eh
Thermal correction to Energy 0.379825 Eh
Thermal correction to Enthalpy 0.380769 Eh
Thermal correction to Gibbs Free Energy 0.297702 Eh
Sum of electronic and zero-point Energies -1127.472543 Eh
Sum of electronic and thermal Energies -1127.447297 Eh
Sum of electronic and thermal Enthalpies -1127.446353 Eh
Sum of electronic and thermal Free Energies -1127.529419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4493 -0.0458 -0.1459 0.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4286 -127.1080 -133.7194 -7.9306 -13.5425 -0.8464

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