GENERAL INFO

Title: 000092381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -630.578721322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2518 1.1814 -3.5384 3.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8066 -75.6469 -70.4221 -10.0585 5.5451 4.6316

JOB |

Energies

Energy Value Units
SCF Done: -630.578733067 Eh
Zero-point correction 0.226365 Eh
Thermal correction to Energy 0.239296 Eh
Thermal correction to Enthalpy 0.240240 Eh
Thermal correction to Gibbs Free Energy 0.188189 Eh
Sum of electronic and zero-point Energies -630.352368 Eh
Sum of electronic and thermal Energies -630.339438 Eh
Sum of electronic and thermal Enthalpies -630.338493 Eh
Sum of electronic and thermal Free Energies -630.390544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3475 0.7670 -3.6426 3.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3072 -75.9652 -71.7819 -9.8020 6.2963 5.7216

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