GENERAL INFO

Title: 000177017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.05959177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 7.2709 -0.0043 7.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4057 -98.8553 -132.0220 0.0247 1.1186 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1128.05958033 Eh
Zero-point correction 0.362493 Eh
Thermal correction to Energy 0.382726 Eh
Thermal correction to Enthalpy 0.383670 Eh
Thermal correction to Gibbs Free Energy 0.314297 Eh
Sum of electronic and zero-point Energies -1127.697088 Eh
Sum of electronic and thermal Energies -1127.676854 Eh
Sum of electronic and thermal Enthalpies -1127.675910 Eh
Sum of electronic and thermal Free Energies -1127.745283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 7.0537 -0.0018 7.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3972 -99.5030 -132.0306 0.0229 0.9864 0.0088

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