GENERAL INFO

Title: 000231265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O4
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: -802.477200138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 2.5316 0.1764 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3654 -106.9150 -98.4771 -2.0721 25.9644 -0.6296

JOB |

Energies

Energy Value Units
SCF Done: -802.477204338 Eh
Zero-point correction 0.303739 Eh
Thermal correction to Energy 0.323224 Eh
Thermal correction to Enthalpy 0.324168 Eh
Thermal correction to Gibbs Free Energy 0.251335 Eh
Sum of electronic and zero-point Energies -802.173465 Eh
Sum of electronic and thermal Energies -802.153980 Eh
Sum of electronic and thermal Enthalpies -802.153036 Eh
Sum of electronic and thermal Free Energies -802.225869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0262 0.0111 2.5378 2.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8821 -98.9118 -106.4798 -25.4523 0.2693 -0.0345

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