GENERAL INFO

Title: 000073360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1127.86055822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3861 -0.5021 1.8323 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7148 -133.9145 -138.7080 -4.6740 9.5758 6.3912

JOB |

Energies

Energy Value Units
SCF Done: -1127.86062335 Eh
Zero-point correction 0.360611 Eh
Thermal correction to Energy 0.381431 Eh
Thermal correction to Enthalpy 0.382376 Eh
Thermal correction to Gibbs Free Energy 0.311391 Eh
Sum of electronic and zero-point Energies -1127.500012 Eh
Sum of electronic and thermal Energies -1127.479192 Eh
Sum of electronic and thermal Enthalpies -1127.478248 Eh
Sum of electronic and thermal Free Energies -1127.549233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3962 0.4903 1.8331 1.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8451 -133.2609 -139.3943 -4.6116 -9.6631 -5.9339

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