GENERAL INFO

Title: 000155971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -781.642189907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2832 -0.5014 -1.2498 3.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8583 -71.9330 -92.3642 5.0144 -0.3454 4.8303

JOB |

Energies

Energy Value Units
SCF Done: -781.642183204 Eh
Zero-point correction 0.223693 Eh
Thermal correction to Energy 0.239452 Eh
Thermal correction to Enthalpy 0.240396 Eh
Thermal correction to Gibbs Free Energy 0.178713 Eh
Sum of electronic and zero-point Energies -781.418490 Eh
Sum of electronic and thermal Energies -781.402731 Eh
Sum of electronic and thermal Enthalpies -781.401787 Eh
Sum of electronic and thermal Free Energies -781.463470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2818 0.2378 -1.3289 3.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8093 -73.2297 -92.0398 8.0635 0.4172 -5.8065

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