GENERAL INFO

Title: 000201543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119526
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: -1053.97107112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 -2.9184 0.4846 3.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0753 -140.6515 -131.6977 15.5171 3.3644 -4.9816

JOB |

Energies

Energy Value Units
SCF Done: -1053.97090399 Eh
Zero-point correction 0.379311 Eh
Thermal correction to Energy 0.400577 Eh
Thermal correction to Enthalpy 0.401521 Eh
Thermal correction to Gibbs Free Energy 0.331116 Eh
Sum of electronic and zero-point Energies -1053.591593 Eh
Sum of electronic and thermal Energies -1053.570327 Eh
Sum of electronic and thermal Enthalpies -1053.569383 Eh
Sum of electronic and thermal Free Energies -1053.639788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2337 -2.7170 -0.8007 3.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8590 -144.3787 -131.0498 -12.2053 0.4036 5.2166

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