GENERAL INFO

Title: 000052081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1052.67742481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4837 -3.0520 1.8884 4.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6121 -133.1000 -131.2108 -1.8988 5.1649 2.0721

JOB |

Energies

Energy Value Units
SCF Done: -1052.67748399 Eh
Zero-point correction 0.349594 Eh
Thermal correction to Energy 0.373833 Eh
Thermal correction to Enthalpy 0.374777 Eh
Thermal correction to Gibbs Free Energy 0.294038 Eh
Sum of electronic and zero-point Energies -1052.327890 Eh
Sum of electronic and thermal Energies -1052.303651 Eh
Sum of electronic and thermal Enthalpies -1052.302707 Eh
Sum of electronic and thermal Free Energies -1052.383446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3387 3.6284 -0.6424 4.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0501 -134.5821 -130.0784 3.0902 -4.9823 1.6616

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