GENERAL INFO

Title: 000039392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1010.13233973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0938 -3.1368 -3.6077 4.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5531 -119.1707 -130.2092 14.2689 13.4905 -7.4866

JOB |

Energies

Energy Value Units
SCF Done: -1010.13233590 Eh
Zero-point correction 0.272802 Eh
Thermal correction to Energy 0.293196 Eh
Thermal correction to Enthalpy 0.294141 Eh
Thermal correction to Gibbs Free Energy 0.218780 Eh
Sum of electronic and zero-point Energies -1009.859534 Eh
Sum of electronic and thermal Energies -1009.839140 Eh
Sum of electronic and thermal Enthalpies -1009.838195 Eh
Sum of electronic and thermal Free Energies -1009.913556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 -4.7773 -0.1949 4.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3982 -133.1909 -116.9435 20.1025 -0.9130 -4.7793

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