GENERAL INFO

Title: 000152438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -744.769868130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6385 -0.0859 -0.0023 0.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1433 -103.5622 -91.1623 0.3122 5.0803 2.1208

JOB |

Energies

Energy Value Units
SCF Done: -744.769795158 Eh
Zero-point correction 0.240079 Eh
Thermal correction to Energy 0.255729 Eh
Thermal correction to Enthalpy 0.256673 Eh
Thermal correction to Gibbs Free Energy 0.194641 Eh
Sum of electronic and zero-point Energies -744.529717 Eh
Sum of electronic and thermal Energies -744.514067 Eh
Sum of electronic and thermal Enthalpies -744.513122 Eh
Sum of electronic and thermal Free Energies -744.575154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6381 -0.0831 0.0135 0.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8615 -103.9027 -90.9140 0.7104 4.7491 0.4011

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