GENERAL INFO

Title: 000072323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45927
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: -1128.09475427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8230 4.3267 0.5805 4.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5878 -108.1957 -143.4721 -4.1510 -10.2428 -0.9199

JOB |

Energies

Energy Value Units
SCF Done: -1128.09478361 Eh
Zero-point correction 0.358039 Eh
Thermal correction to Energy 0.381019 Eh
Thermal correction to Enthalpy 0.381963 Eh
Thermal correction to Gibbs Free Energy 0.305962 Eh
Sum of electronic and zero-point Energies -1127.736744 Eh
Sum of electronic and thermal Energies -1127.713764 Eh
Sum of electronic and thermal Enthalpies -1127.712820 Eh
Sum of electronic and thermal Free Energies -1127.788822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8390 4.4129 -0.3839 4.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9439 -107.3068 -143.8820 7.5521 -8.7267 -0.1179

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