GENERAL INFO

Title: 000001311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1128.88672885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1363 3.7208 -0.9165 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1182 -145.3956 -145.1131 7.2987 -0.2025 9.4203

JOB |

Energies

Energy Value Units
SCF Done: -1128.88672557 Eh
Zero-point correction 0.367667 Eh
Thermal correction to Energy 0.390546 Eh
Thermal correction to Enthalpy 0.391490 Eh
Thermal correction to Gibbs Free Energy 0.314678 Eh
Sum of electronic and zero-point Energies -1128.519058 Eh
Sum of electronic and thermal Energies -1128.496180 Eh
Sum of electronic and thermal Enthalpies -1128.495236 Eh
Sum of electronic and thermal Free Energies -1128.572047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1281 -3.7139 0.9549 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8901 -145.8819 -145.4455 -7.6264 0.2080 9.7142

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