GENERAL INFO

Title: 000201381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -706.738400133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9583 -0.4303 0.4150 2.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8891 -76.1906 -92.1485 2.7928 2.1242 7.6991

JOB |

Energies

Energy Value Units
SCF Done: -706.738360749 Eh
Zero-point correction 0.236761 Eh
Thermal correction to Energy 0.251729 Eh
Thermal correction to Enthalpy 0.252673 Eh
Thermal correction to Gibbs Free Energy 0.192739 Eh
Sum of electronic and zero-point Energies -706.501599 Eh
Sum of electronic and thermal Energies -706.486632 Eh
Sum of electronic and thermal Enthalpies -706.485687 Eh
Sum of electronic and thermal Free Energies -706.545622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9994 -0.1504 0.4163 2.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5506 -75.8438 -92.6130 3.1496 -1.8619 -7.1366

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