GENERAL INFO

Title: 000094689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1052.70717966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3480 2.6707 3.3960 6.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1046 -136.5455 -125.7322 14.6356 -4.9308 8.5692

JOB |

Energies

Energy Value Units
SCF Done: -1052.70714129 Eh
Zero-point correction 0.353523 Eh
Thermal correction to Energy 0.376493 Eh
Thermal correction to Enthalpy 0.377438 Eh
Thermal correction to Gibbs Free Energy 0.298762 Eh
Sum of electronic and zero-point Energies -1052.353619 Eh
Sum of electronic and thermal Energies -1052.330648 Eh
Sum of electronic and thermal Enthalpies -1052.329704 Eh
Sum of electronic and thermal Free Energies -1052.408379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3601 -2.9961 -3.0962 6.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4540 -135.2227 -127.6400 -13.7179 5.7974 9.7093

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