GENERAL INFO

Title: 000211320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O4
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: -1186.54729340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0772 2.3267 -0.1142 3.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5727 -163.2720 -152.6071 -12.9648 -4.2278 13.0920

JOB |

Energies

Energy Value Units
SCF Done: -1186.54733144 Eh
Zero-point correction 0.425035 Eh
Thermal correction to Energy 0.451147 Eh
Thermal correction to Enthalpy 0.452091 Eh
Thermal correction to Gibbs Free Energy 0.365941 Eh
Sum of electronic and zero-point Energies -1186.122297 Eh
Sum of electronic and thermal Energies -1186.096185 Eh
Sum of electronic and thermal Enthalpies -1186.095240 Eh
Sum of electronic and thermal Free Energies -1186.181391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1218 -2.2639 0.1455 3.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6021 -165.7744 -149.4027 -13.4240 6.0729 -11.4762

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