GENERAL INFO

Title: 000105556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 5
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: -1201.73595410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9631 -1.2972 -2.7957 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1042 -150.1577 -151.0387 2.6084 11.3337 -3.8069

JOB |

Energies

Energy Value Units
SCF Done: -1201.73599942 Eh
Zero-point correction 0.325715 Eh
Thermal correction to Energy 0.349571 Eh
Thermal correction to Enthalpy 0.350515 Eh
Thermal correction to Gibbs Free Energy 0.268885 Eh
Sum of electronic and zero-point Energies -1201.410284 Eh
Sum of electronic and thermal Energies -1201.386429 Eh
Sum of electronic and thermal Enthalpies -1201.385485 Eh
Sum of electronic and thermal Free Energies -1201.467115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9093 -0.4417 3.1010 4.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8860 -148.1608 -153.3434 0.6352 10.8659 2.9003

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