GENERAL INFO

Title: 000164245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -629.395580712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8299 -1.4123 2.6223 3.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2218 -66.5516 -70.6524 -5.9307 -7.7496 -2.0068

JOB |

Energies

Energy Value Units
SCF Done: -629.395534625 Eh
Zero-point correction 0.204673 Eh
Thermal correction to Energy 0.216397 Eh
Thermal correction to Enthalpy 0.217341 Eh
Thermal correction to Gibbs Free Energy 0.168211 Eh
Sum of electronic and zero-point Energies -629.190862 Eh
Sum of electronic and thermal Energies -629.179138 Eh
Sum of electronic and thermal Enthalpies -629.178194 Eh
Sum of electronic and thermal Free Energies -629.227323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8460 -1.2662 2.6850 3.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5294 -67.1450 -70.7113 -6.6530 -7.5572 -2.4574

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