GENERAL INFO

Title: 000253304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO4
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: -629.424411329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 -1.5442 -0.4958 1.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3832 -66.0043 -79.9366 -0.2882 3.8111 -3.2459

JOB |

Energies

Energy Value Units
SCF Done: -629.424399253 Eh
Zero-point correction 0.201159 Eh
Thermal correction to Energy 0.215748 Eh
Thermal correction to Enthalpy 0.216692 Eh
Thermal correction to Gibbs Free Energy 0.156547 Eh
Sum of electronic and zero-point Energies -629.223240 Eh
Sum of electronic and thermal Energies -629.208651 Eh
Sum of electronic and thermal Enthalpies -629.207707 Eh
Sum of electronic and thermal Free Energies -629.267852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0968 -1.3574 0.2974 1.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8575 -66.5349 -78.8314 2.6505 2.5923 5.6473

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