GENERAL INFO

Title: 000129755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 5
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: -932.856286014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6021 -0.6795 -0.7339 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2137 -108.0079 -111.7922 9.2206 -0.2999 -2.2100

JOB |

Energies

Energy Value Units
SCF Done: -932.856253221 Eh
Zero-point correction 0.239551 Eh
Thermal correction to Energy 0.257717 Eh
Thermal correction to Enthalpy 0.258661 Eh
Thermal correction to Gibbs Free Energy 0.189147 Eh
Sum of electronic and zero-point Energies -932.616702 Eh
Sum of electronic and thermal Energies -932.598536 Eh
Sum of electronic and thermal Enthalpies -932.597592 Eh
Sum of electronic and thermal Free Energies -932.667106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6427 -0.6211 -0.6320 2.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8582 -109.1074 -111.3169 8.2649 -1.5600 -2.5141

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