GENERAL INFO

Title: 000124445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -782.754643944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8814 2.5175 0.0988 6.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0555 -90.6875 -95.8943 -3.8247 0.2468 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -782.754619405 Eh
Zero-point correction 0.245481 Eh
Thermal correction to Energy 0.261532 Eh
Thermal correction to Enthalpy 0.262476 Eh
Thermal correction to Gibbs Free Energy 0.203165 Eh
Sum of electronic and zero-point Energies -782.509138 Eh
Sum of electronic and thermal Energies -782.493088 Eh
Sum of electronic and thermal Enthalpies -782.492144 Eh
Sum of electronic and thermal Free Energies -782.551454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6108 3.0768 0.0106 6.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6786 -89.9757 -95.8881 -2.1838 -0.0015 -0.0235

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