GENERAL INFO

Title: 000125794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65813
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: -1010.25743439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0558 -1.4178 2.0920 7.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6546 -132.7736 -123.9576 -1.2181 6.1319 1.6712

JOB |

Energies

Energy Value Units
SCF Done: -1010.25739637 Eh
Zero-point correction 0.274752 Eh
Thermal correction to Energy 0.294553 Eh
Thermal correction to Enthalpy 0.295497 Eh
Thermal correction to Gibbs Free Energy 0.225171 Eh
Sum of electronic and zero-point Energies -1009.982645 Eh
Sum of electronic and thermal Energies -1009.962843 Eh
Sum of electronic and thermal Enthalpies -1009.961899 Eh
Sum of electronic and thermal Free Energies -1010.032225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0418 2.5010 -0.5811 7.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1765 -130.5926 -126.2109 5.0395 -3.6377 -4.0773

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