GENERAL INFO

Title: 000155876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -988.157517614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0490 -3.9814 3.2384 5.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5870 -131.3695 -111.2172 39.1986 -2.6591 9.1105

JOB |

Energies

Energy Value Units
SCF Done: -988.157589600 Eh
Zero-point correction 0.256029 Eh
Thermal correction to Energy 0.275731 Eh
Thermal correction to Enthalpy 0.276675 Eh
Thermal correction to Gibbs Free Energy 0.206539 Eh
Sum of electronic and zero-point Energies -987.901560 Eh
Sum of electronic and thermal Energies -987.881859 Eh
Sum of electronic and thermal Enthalpies -987.880915 Eh
Sum of electronic and thermal Free Energies -987.951051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1159 3.0793 -4.0723 5.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1811 -130.8111 -115.8578 -37.3269 10.5644 12.7113

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