GENERAL INFO

Title: 000002779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2318
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: -744.785045348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7864 -0.8438 2.5514 3.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3717 -98.0355 -96.6216 -9.3885 -6.1893 3.6748

JOB |

Energies

Energy Value Units
SCF Done: -744.785030702 Eh
Zero-point correction 0.241583 Eh
Thermal correction to Energy 0.257167 Eh
Thermal correction to Enthalpy 0.258111 Eh
Thermal correction to Gibbs Free Energy 0.199228 Eh
Sum of electronic and zero-point Energies -744.543448 Eh
Sum of electronic and thermal Energies -744.527864 Eh
Sum of electronic and thermal Enthalpies -744.526920 Eh
Sum of electronic and thermal Free Energies -744.585803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7076 -0.6419 2.6911 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8394 -98.1583 -97.5931 -9.4520 -5.6940 3.3619

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