GENERAL INFO

Title: 000155514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1090.83518562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0034 0.3909 0.6083 3.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2785 -122.9186 -145.8282 -7.9503 -1.3150 -5.8006

JOB |

Energies

Energy Value Units
SCF Done: -1090.83520180 Eh
Zero-point correction 0.361510 Eh
Thermal correction to Energy 0.383866 Eh
Thermal correction to Enthalpy 0.384810 Eh
Thermal correction to Gibbs Free Energy 0.311325 Eh
Sum of electronic and zero-point Energies -1090.473692 Eh
Sum of electronic and thermal Energies -1090.451336 Eh
Sum of electronic and thermal Enthalpies -1090.450392 Eh
Sum of electronic and thermal Free Energies -1090.523876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9932 0.4600 0.6099 3.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4966 -122.7865 -145.6344 -8.2793 -1.3380 -6.1403

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